CAS 886502-48-3

5-[(Hexahydro-2-oxo-1H-azepin-1-yl)methyl]-2-hydroxybenzoic acid

Description:

5-[(Hexahydro-2-oxo-1H-azepin-1-yl)methyl]-2-hydroxybenzoic acid, with the CAS number 886502-48-3, is a chemical compound characterized by its unique structure that combines a benzoic acid moiety with a hexahydro-azepine derivative. This compound features a hydroxyl group (-OH) at the 2-position of the benzene ring, which contributes to its acidity and potential for hydrogen bonding. The hexahydro-2-oxo-1H-azepin-1-yl group introduces a cyclic amine structure, which may influence the compound's biological activity and solubility. The presence of both the carboxylic acid and hydroxyl functional groups suggests that this compound could exhibit properties such as being a potential ligand in biological systems or having applications in pharmaceuticals. Its molecular interactions may be significant in drug design, particularly in targeting specific biological pathways. Overall, the compound's characteristics, including its structural complexity and functional groups, make it a subject of interest in medicinal chemistry and related fields.

Formula: C₁₄H₁₇NO₄

InChI: InChI=1S/C14H17NO4/c16-12-6-5-10(8-11(12)14(18)19)9-15-7-3-1-2-4-13(15)17/h5-6,8,16H,1-4,7,9H2,(H,18,19)

InChI key: InChIKey=NBXSIAKLUAGCNI-UHFFFAOYSA-N

SMILES: C(C1=CC(C(O)=O)=C(O)C=C1)N2C(=O)CCCCC2

Synonyms:

• Benzoic acid, 5-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-2-hydroxy-
• 5-[(Hexahydro-2-oxo-1H-azepin-1-yl)methyl]-2-hydroxybenzoic acid