Synthesis Of Organic Products Research Articles

Qualitative identification of synthesized isoniazid derivatives by atemporal technique: UV-visible spectrophotometry

Ultramodern analytical techniques must also be hyphenated with cheaper and less complex techniques such as UV-visible spectrophotometry to confirm the formation of organic synthesis products. Here, the synthesis of 4 compounds (HC4ATIOF, HFEC, HCPA4NO2, and HICNM) from a clinically approved antitubercular drug, the Isoniazid, was preliminarily verified by UV-Vis spectrophotometry. Spectra recorded in the UV-Vis region for the four possible isoniazid derivatives allowed us to confirm the synthesis of just one acylhydrazone from isoniazid, the HICNM, since the absorption bands observed in the UV-Vis spectra of the reactants and the product obtained are completely different, indicating the formation of a new substance.

MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products.

The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts are versatile catalysts for this type of reactions. The selection and design of new CPA catalysts for different enantioselective reactions has a dual interest because new CPA catalysts (tools) and chiral drugs or materials (products) can be obtained. However, this process is difficult and time consuming if approached from an experimental trial and error perspective. In this work, an Heuristic Perturbation-Theory and Machine Learning (HPTML) algorithm was used to seek a predictive model for CPA catalysts performance in terms of enantioselectivity in α-amidoalkylation reactions with R2 = 0.96 overall for training and validation series. It involved a Monte Carlo sampling of > 100,000 pairs of query and reference reactions. In addition, the computational and experimental investigation of a new set of intermolecular α-amidoalkylation reactions using BINOL-derived N-triflylphosphoramides as CPA catalysts is reported as a case of study. The model was implemented in a web server called MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization, available online at: https://cptmltool.rnasa-imedir.com/CPTMLTools-Web/mateo . This new user-friendly online computational tool would enable sustainable optimization of reaction conditions that could lead to the design of new CPA catalysts along with new organic synthesis products.

The Effect of New Water-soluble 2-aminoheteryl-3-ium 4-(het)aryl-2-hydroxy-4-oxobut-2-enoates on the Hemostasis System <i>In vitro</i>

Introduction. The hemostasis system is a set of functional, morphological and biochemical mechanisms of a living organism that ensure the preservation of the liquid state of the blood, the prevention and stopping of bleeding, as well as the integrity of blood vessels. Anticoagulants and hemostatic agents can significantly change the mechanism of hemostasis. Interest in the synthesis and search for compounds that affect the blood coagulation system remains high. Substances exhibiting anticoagulant and hemostatic effects have been found. The search for compounds among the products of organic synthesis that affect the hemostasis system seems relevant.Aim. To study the effect of new water-soluble 2-amino heteryl-3-ium 4-(get)aryl-2-hydroxy-4-oxobut-2-enoates on the hemostasis system using an in vitro model.Materials and methods. Direct interaction 4-(het)aryl-2-hydroxy-4-oxobut-2-enoic acids with heterocyclic amines have been obtained new water soluble 2-aminoheteryl-3-ium 4-(het)aryl-2-hydroxy-4-oxobut-2-enoates. The study of the effect of substances on the hemostasis system was carried out using the coagulometer "APK 4-02-P". Ethamsylate and sodium heparin were used as comparison drugs for hemostatic and anticoagulant activity, respectively. Acute toxicity of the compounds was determined by intravenous administration of aqueous solutions of the compounds to non-linear white mice of both sexes with the definition of LD50.Results and discussion. 10 New 2-aminoheteryl-3-ium 4-(het)aryl-2-hydroxy-4-oxobut-2-enoates have been synthesized. In vitro screening of the effect of compounds on the hemostasis system found that 3 substances have a pronounced anticoagulant effect, and 4 compounds showed hemostatic activity. Some patterns of the "structure-pharmacological action" relationship have been found. The studied butenoates can be classified as moderately toxic compounds according to the classification of chemical toxicity.Conclusion. Pharmacological screening in vitro of the effect of compounds on the hemostasis system was carried out. It was found that all the studied compounds have an effect on the blood coagulation system of varying degrees of severity. The combination of a pronounced pharmacological effect, low acute toxicity and water solubility of butenoates may become a prerequisite for further search and possible development of new domestic medicines that have an effect on the hemostasis system.

Intensification of biocatalytic processes by using alternative reaction media

Abstract Performances of biocatalytic processes in industry are often limited by productivity, product concentration and biocatalyst stability. Reasons can be such as unfavourable reaction thermodynamics, low water solubility of the substrates or inhibition caused by high substrate or product concentrations. A way to overcome these limitations and to enhance economic competitiveness of the process can be process intensification (PI) using an alternative reaction medium. Very early in industrial biotransformation processes, it was shown that many interesting target products of organic synthesis are much more soluble and sometimes even more stable in non-conventional reaction media than in buffered aqueous solutions. Moreover, the absence of water is also generally desired to prevent side and degradation reactions as well as microbial contamination, which in turn eliminates the need to work under sterile conditions thereby reducing energy expenditure. In addition, it was also discovered early on that solvents can influence the activity and stability of enzymes quite differently depending on their water affinity and thus if they form rather monophasic or biphasic systems with the latter.

Candidiasis: the problem of finding new etiotropic drugs among organic synthesis products

1043 compounds - products of organic synthesis were screened for antifungal activity on the type strain C. albicans NCTC 885-653 in planktonic culture. In-depth studies of substances with high activity against typical strains of Candida spp. and clinical isolates to identify lead compounds, including on a biofilm model were done. 3 substances were identified that exhibit high antifungal activity (MIC50 - 1.0-2.0; MIC90 - 7.8-31.2), exceeding the effect of the reference drug fluconazole. Thus, representatives of new chemical groups with antifungal activity were identified. A methodology has been developed for searching for compounds with antifungal activity among products of organic synthesis, based on the use of a combination of theoretical, physicochemical, and biological methods. An algorithm for the early stages of preclinical studies of the presence of antifungal activity in newly synthesized compounds using microbiological methods is proposed. It including screening studies for typical strains of yeast micromycetes, in-depth studies of clinical isolates to study the cumulative indicators of sensitivity of a population of strains, and determination of the antifungal activity of compounds on a biofilm model.

Comparative productivity of forest and grass ecosystems

Among the land-dominated natural formations, like forests and grasslands, the attention of humanity is drawn at present primarily to the former. It is the forests of temperate and tropical zones that are supposed to play an important role in the regulation of biosphere processes on Earth, including the current climate. This almost completely ignores the importance of herbaceous systems widely represented by steppes and meadows. The overwhelming superiority of forests over grass ecosystems in productivity and phytomass stock is recognized. A comparative analysis of production estimates (t/ha/year) and of organic material stocks (t/ha) in the underground and aboveground parts of herbaceous and forest ecosystems accumulated in the scientific literature has shown that meadows and steppes are not inferior (and often even superior) to forests both in the mass of accumulated organic matter and in annual growth of phytomass. The only difference is that organic production is localized in forest communities mainly in the aboveground part as considerable wood (trunk) mass while it is equally or more shifted underground in herbaceous communities in the form of soil organic matter. The leaf (photosynthesizing) masses of herbaceous and forest communities are close in quantity, respectively, and their synthesis of organic products and carbon exchange with the atmosphere are also similar. The author argues that the steppe and meadow ecosystems do not lag behind forests in organic mass and participation in biosphere processes, thus deserving no less effort for their preservation.

Researches on heterogeneous acid-base catalysis in Institute for sorption and problems of endoecology of the National Academy of Sciences of Ukraine

In chronological order, the reaseach results of Department of heterogeneous acid-base catalysis at Institute for sorption and endoecology problems in 2003-2023 are described. It relates to the synthesis, study and application of solid superacids WO3/ZrO2, WO3/ZrO2-SiO2, ZrO2-SiO2-Al2O3, ZrO2-SiO2-SnO2, as catalysts, in vacuum gas oil cracking, alkylation of isobutane with isobutanol, acylation toluene, oligomerization of tetrohydrofuran, acylation of methyl tert-butyl ether and other. Some study deals with a search of the correlations between of acid site strength of a catalyst and its activity, in particular, in dehydration reaction of C2-C4 alcohols, and the correlations between ability of primary and secondary alcohols to dehydrogenation and oxidation and their chemical shifts δ (R17OH) and δ (R13СОH ). For the first time, the values of Hammett's acidity function have been measured at elevated (up to 200 °C) temperatures for solid acids. In particular, for H-Y faujasite, H0 reaches superacidic value H0 at 160 °С. Since 2010, the main focus has been on the catalytic conversion of renewable raw materials, mainly bioalcohols (ethanol, glycerol) and C6 carbohydrates, into important products of organic synthesis (ethyl acetate, 1,1 diethoxyethane, n-butanol, propylene glycol, alkyl lactates, lactide, glycolide). In cooperation with “Techinservice Manufacturing Group”, new processes for obtaining ethyl acetate, 1,1 diethoxyethane, n-butanol from bioethanol and racemic lactide from glycerol were developed. Also, new technologies for obtaining propylene oxide from propylene and hydrogen peroxide (НРPОа-process), vapor phase hydrogenation of the pyrolysis C4-5 fraction, and direct high-temperature chlorination of ethylene to vinyl chloride have been developed for Kalush “Karpatnaftochim” plant. The HHPOa installation (2000 t/y) has been started at “Karpatnaftochim” in 2020.

Ethyl 5-Oxo-5-(((12-oxoindolo[2,1-b]quinazolin-6(12H)-ylidene)amino)oxy)pentanoate

Indolo[2,1-b]quinazolin-6,12-dione (tryptanthrin) derivatives present important types of nitrogen-containing heterocyclic compounds which are useful intermediate products in organic synthesis and have potential pharmaceutical applications. The new ethyl 5-oxo-5-(((12-oxoindolo[2,1-b]quinazolin-6(12H)-ylidene)amino)oxy)pentanoate (Compound 2) was synthesized. Compound 2 is the first example of a tryptanthrin derivative containing a dicarboxylic acid residue in the side chain. The Z,E-isomerism of Compound 2 was investigated by DFT calculations. Bioavailability was evaluated in silico using ADME predictions. According to the ADME results, Compound 2 is potentially highly bioavailable and has the prospective to be used as the main component for the development of anti-inflammatory drugs.

Animal Biomass as a Raw Material for Basic Organic Synthesis Products

Animal Biomass as a Raw Material for Basic Organic Synthesis Products

Modeling of the Crystallization Conditions for Organic Synthesis Product Purification Using Deep Learning

Crystallization is an important purification technique for solid products in a chemical laboratory. However, the correct selection of a solvent is important for the success of the procedure. In order to accelerate the solvent or solvent mixture search process, we offer an in silico alternative, i.e., a never previously demonstrated approach that can model the reaction mixture crystallization conditions which are invariant to the reaction type. The offered deep learning-based method is trained to directly predict the solvent labels used in the crystallization steps of the synthetic procedure. Our solvent label prediction task is a multi-label multi-class classification task during which the method must correctly choose one or several solvents from 13 possible examples. During the experimental investigation, we tested two multi-label classifiers (i.e., Feed-Forward and Long Short-Term Memory neural networks) applied on top of vectors. For the vectorization, we used two methods (i.e., extended-connectivity fingerprints and autoencoders) with various parameters. Our optimized technique was able to reach the accuracy of 0.870 ± 0.004 (which is 0.693 above the baseline) on the testing dataset. This allows us to assume that the proposed approach can help to accelerate manual R&D processes in chemical laboratories.

АНАЛИЗ УРОВНЯ ЦЕН НА ПРОДУКЦИЮ ХИМИЧЕСКОГО КОМПЛЕКСА В РАЗРЕЗЕ ПОДОТРАСЛЕЙ ХИМИЧЕСКОЙ ПРОМЫШЛЕННОСТИ НА РОССИЙСКОМ И МИРОВОМ РЫНКАХ

The authors assessed the change in prices on the domestic and world markets for the main commodity items of the chemical industry of the Russian Federation, such as mineral fertilizers, methanol, rubber, production of organic synthesis products, production of plastics in primary forms, plastic products, rubber products, paints, chemical fi bers and threads, products of household chemicals and synthetic detergents there are few means, tires, adhesives and sealants, resins, disinfectants, production products- and medium-tonnage chemical products, caustic and calcined soda. In all positions, except for only a few, the trend of price growth has intensifi ed.

11H-Indeno[1,2-b]quinoxalin-11-one 2-(4-ethylbenzylidene)hydrazone

11H-Indeno[1,2-b]quinoxaline derivatives present an important type of nitrogen-containing heterocyclic compound that are useful intermediate products in organic synthesis and have potential pharmaceutical applications. A new 11H-indeno[1,2-b]quinoxalin-11-one-2-(4-ethylbenzylidene)hydrazone (compound 3) was synthesized. Compound 3 is the first example of an azine derivative based on the 11H-indeno[1,2-b]quinoxaline system. The Z,E-isomerism of compound 3 was investigated by DFT calculations. Bioavailability was evaluated in silico using ADME predictions. According to the ADME results, compound 3 is potentially highly bioavailable and has potential to be used for the treatment of neuroinflammation and ischemia–reperfusion injury.

Recent Update on Transition Metal‐Free C(sp2)−H Bond Halogenation in (Hetero) Arenes

AbstractHalogen incorporated arenes and heteroarenes are often used as useful intermediates as well as target products in organic synthesis. Often, C−H bond halogenation is attempted using transition metals (Pd, Cu, Au, Rh etc.). However, keeping the environmental concerns in mind, transition metal free protocols are more relevant and essential in recent times. In this context, improvised methods are widely being developed to evade transition metals. A great deal of work has been done on this topic in recent times and still going on. The intention of this review is to cover recent works on transition metal‐free C(sp2)−H bond halogenations on arenes as well as heteroarenes.

О целесообразности внедрения цикла специальной подготовки врачей-токсикологов по теме «Химикаты двойного назначения — потенциал для создания современного химического оружия»

Актуальность. Химикаты двойного назначения и их потенциальное воздействие являются постоянным объектом наблюдения со стороны многих международных организаций, однако данная информация до сих пор не нашла должного отражения в учебных программах подготовки военных токсикологов. Цель. Подтверждение актуальности расширения спектра знаний по токсикологии химикатов двойного назначения и разработки цикла тематического усовершенствования по этому вопросу. Материалы и методы. Проанализированы материалы Организации по запрещению химического оружия, Австралийской группы, Организации по безопасности и сотрудничеству в Европе по вопросам международного регулирования химического и токсичного оружия. Результаты. Автором обобщены ключевые компоненты системы международного наблюдения за химическими веществами — компонентами химического оружия, дана характеристика химикатов двойного назначения. Представленные списки химикатов подразделяются в зависимости от степени потенциального риска и масштаба коммерческого применения. Подчеркивается, что в учебных программах последипломной подготовки военных врачей преимущественно уделяется внимание изучению оружия массового поражения на основе методологии, разработанной еще во времена Второй мировой войны. Учитывая вышеизложенное, существует необходимость пересмотра учебных программ последипломной подготовки военных врачей с целью создания возможности приобретения слушателями знаний по токсикологии химикатов двойного назначения и современных международных норм их наблюдения и регулирования. Выводы. В современных условиях существует необходимость совершенствования учебных программ последипломной подготовки военных врачей в аспекте изучения токсикологии химикатов двойного назначения и международных норм их контроля.

Analysis of low-temperature FMR spectra of Fe3O4 and ZnFe2O4 nanoparticles synthesized using organic molecules

The ferromagnetic resonance (FMR) spectra of Fe3O4 and ZnFe2O4 nanoparticles with organic synthesis products were studied at T = 4.2 K. It was determined that the sintering of nanoparticles induced by postsynthesis heat treatment forms a mechanically unstable transition layer between them. Changes in the FMR spectra of Fe3O4 nanoparticles synthesized by precipitation in microemulsions using octylphenol ethoxylate and by the cryochemical method are mainly determined by the field of dipole-dipole interaction between nanoparticles.

Russian Petrochemical Industry in Space and Time

The article discusses the problems of the development of the petrochemical industry in Russia. The processing of hydrocarbon raw materials (oil, natural gas and their components) goes through a number of stages in its development, due to both the development of technology and the dynamics of demand for various materials and products. The current stage of development of the petrochemical chemistry is characterized by the rapid expansion of the list of products of small-tonnage and knowledge-intensive chemistry. This process is accompanied by a transition from individual plants and petrochemical complexes to clusters. The development of the petrochemical chemistry in Russia, according to the authors, is primarily of a “restorative” nature and is focused on the development of complexes. The development of clusters as effective forms of interaction among many participants in the development and use of materials, energy and intellectual resources is at an initial stage. The return of Russia to the leading manufacturers of petrochemical products, primarily polymers and organic synthesis products, requires the formation and implementation of proactive policies on the part of the state (both at the level of the country as a whole and its individual regions).

Синтез 3-арилизоксазолов и их сульфамидных производных

Great interest in binuclear aromatic systems containing an isoxazole ring and a sulfamide group is due to the effect of two pharmacophore groups at once on the biological activity of these compounds. This article is devoted to the development of a method for the synthesis of 3-arylisoxazole-containing compounds and their sulfamide derivatives from simple and accessible products of organic synthesis. The target products of the developed multistage schemes are derivatives of various bicyclic systems containing an isoxazole ring and a second aromatic ring associated with a sulfofragment. The synthesis of 3-aryl-5-acylaminoisoxazoles was carried out by sequential conversion of methyl esters of aromatic carboxylic acids into the corresponding nitriles by reaction with acetonitrile in the presence of sodium hydride in dioxane. At the next stage, the nitriles reacted with hydroxylamine in an aqueous solution of sodium hydroxide to form the corresponding bicyclic amines, which were then acylated in acetonitrile with acetic acid chloride in the presence of pyridine. The total yields of 3-aryl-5-N-acylaminoisoxazoles were at least 60%. It was found that the sulfonylchlorination of 3-aryl-5-N-acylamino derivatives of isoxazole, depending on the experimental conditions and the structure of the starting substrates, forms both mono- and disulfochlorides. The regioselectivity of the sulfochlorination reaction of the synthesized bicyclic systems was proved by 1H NMR spectroscopy. The influence of various factors on the course of the sulfochlorination reaction of the synthesized bicyclic systems was studied. The dependence of the direction of the electrophilic attack on the structure of the compounds and on the conditions of the experiment was established. As a result of the performed research, both mono and disulfochlorination products were obtained. With an increase in the reaction time, the disulfonylchlorination product accumulates and the deacylation reaction proceeds in parallel. Convincing proof of the structure of all synthesized compounds has been carried out using a complex of modern methods of physical and chemical analysis.

Investigation of propylene carbonate synthesis regularities by the interaction of propylene glycol with carbamide

Objectives. Cyclic carbonates are important products of organic synthesis, which are widely used as solvents, catalysts, and reagents for the production of various compounds (in particular, urethane-containing polymers) by the non-isocyanate method. The process of carbamide alcoholysis with polybasic alcohols is a promising method for the synthesis of cyclic carbonates. The purpose of this study is to determine the reaction conditions for the interaction of propylene glycol with carbamide in the presence of zinc acetate as a catalyst.Methods. We conducted experiments to study the synthesis of propylene carbonate in a batch laboratory apparatus. Moreover, we analyzed the starting reagents and final products using gas–liquid chromatography.Results. We studied the synthesis of propylene carbonate by carbamide alcoholysis with propylene glycol in the presence of a catalyst (zinc acetate) by varying the following parameters: initial molar ratio of propylene glycol/carbamide = (0.5–5):1, synthesis temperature 130–190°С, reagent residence time in the reactor 0.5–4 h, and the catalyst amount in the reaction mixture 0–1.5 wt %.Conclusions. We determined the technological parameters of propylene carbonate synthesis in a batch reactor. Moreover, we showed that the process allowed the production of propylene carbonate with a sufficiently high yield of 80%—at the initial molar ratio of propylene glycol/ carbamide = 3:1, temperature 170°C, and residence time 2 h.

THE ASSORTMENT FORMATION OF CHEMICAL MEANS OF PEST CONTROL IN THE ХХ CENTURY

The article summarizes the results of research on the formation of the pest control chemicals assortment and methods of their application on various crops in Russia in the 20st century. It is shown that development of the assortment occurred in several stages, each connected with solution of plant protection problems of a given period of time, technical possibilities and requirements to the pesticides substantiated by development of theoretical bases of plant protection. In 20–30ies, when main crop protection goal was suppression of outbreaks of locusts, beet webworm, grain beetles, Sunn pest, beet weevil etc., inorganic, plant-derived and organic products of natural origin, belonging to highly potent toxic compounds, were applied in the high dosages. In 40–60ies, products of organic synthesis (chlorinated hydrocarbons and terpenes, diene compounds, organophosphates, carbamates), highly effective for pest control, but also highly toxic to human and animals prevailed In this regard, requirements to pesticides were imposed considering safety for warm-blooded animals, as well as for beneficial components of agricultural ecosystems and environment. As a result, the insecticide assortment in 80–90ies was mainly based on the chemical classes of pyrethroids, benzoylureas, phenylpyrazoles and neonicotinoids, which are moderately dangerous for warm-blooded animals and entomophages, used at low rates and decomposed in environment over one season. Considerable attention was paid to the search for environmentally friendly forms of these drugs.

An overview on the copper‐promoted synthesis of five‐membered heterocyclic systems

The development of novel approaches for the preparation of small‐sized heterocyclic products has remained an extremely attractive but challenging proposition. Copper has been known as one of the most applicable and significant transition metals utilized in the synthesis of organic products. A couple of factors such as high earth abundance and versatile catalysis resulted in the growth of copper‐promoted synthesis of five‐membered heterocyclic products. Utilizations such as making coins and electrical equipment express the importance of copper, as well. Here, a comprehensive overview of the copper‐catalyzed synthesis of five‐membered heterocyclic products is presented, focusing on the developments over the past 4 years.