Abstract
In this study, we report on a structural investigation of AND-1184, with the chemical name N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (MBS), and its hydrochloride form (MBSHCl); AND-1184 is a potential API for the treatment of dementia. The single-crystal X-ray investigation of both forms results in monoclinic crystal systems with P21/c and C2/c symmetry for MBS and MBSHCl, respectively. This solid-state NMR study, combined with quantum-chemical calculations, allowed us to assign all 13C and most 1H signals. The MBS structure was defined as a completely rigid system without significant dynamic behaviours, whereas MBSHCl exhibited limited dynamic motion of the aromatic part of the molecule.
Highlights
In-depth structural research on drugs and their active pharmaceutical ingredients (APIs) is required more today than in the past
It is well known that different forms of the same pharmaceutically active substance can differ in their physical properties which may influence pharmaceutical applications [2,3]
We aimed to report on a solid-state study of N-[3-[4-(6-fluoro-1,2benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (MBS) and its hydrochloride form (MBSHCl) based on single-crystal X-ray, solid-state NMR, and quantumchemical calculations
Summary
In-depth structural research on drugs and their active pharmaceutical ingredients (APIs) is required more today than in the past. Solid-state magic-angle spinning (MAS) NMR spectroscopy [7,8] is one such effective method for determining structure at the atomic level, short-range interactions, or the dynamics of solids.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
