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Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form.

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.

SUBMITTER: Pawlak T

PROVIDER: S-EPMC8658117 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form.

Pawlak Tomasz T Szczesio Małgorzata M Potrzebowski Marek J MJ

Materials (Basel, Switzerland) 20211125 23

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. Thi ...[more]

PMID: 34885329

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