CAS 1188263-64-0

β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, acetate (1:1)

Description:

The chemical substance known as β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, acetate (1:1) is a complex organic compound characterized by its multi-functional structure. It features a β-alanine backbone, which is an amino acid known for its role in various biological processes, particularly in the synthesis of carnosine. The compound also contains a benzimidazole moiety, which is often associated with biological activity and pharmacological properties. The presence of an ethyl ester and acetate groups suggests potential solubility in organic solvents and may influence its reactivity and stability. Additionally, the incorporation of a pyridine ring indicates possible interactions with biological targets, enhancing its potential as a pharmaceutical agent. Overall, this compound's intricate structure may confer unique properties, making it of interest in medicinal chemistry and drug development. However, specific biological activities and applications would require further investigation through empirical studies.

Formula: C₂₇H₂₉N₇O₃·C₂H₄O₂

InChI: InChI=1S/C27H29N7O3.C2H4O2/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;1-2(3)4/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H3,(H,3,4)

InChI key: InChIKey=UXDXRAAWSDVHMF-UHFFFAOYSA-N

SMILES: CN1C=2C(=CC(C(N(CCC(OCC)=O)C3=CC=CC=N3)=O)=CC2)N=C1CNC4=CC=C(C(=N)N)C=C4.C(C)(O)=O

Synonyms:

• β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, acetate (1:1)