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Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form
Tomasz Pawlak1, Małgorzata Szczesio2, Marek J Potrzebowski1
1Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
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.
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