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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 (MBS^HCl); 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 MBS^HCl, 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 MBS^HCl exhibited limited dynamic motion of the aromatic part of the molecule.

SUBMITTER: Pawlak T

PROVIDER: S-EPMC8658117 | biostudies-literature |

REPOSITORIES: biostudies-literature

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