2-amino-3-(1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 308612
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(nc2c([nH]1)cccc2)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C10H11N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6H,5,11H2,(H,12,13)(H,14,15)
• InChIKey: UERIWNMZWSIKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(1H-benzimidazol-2-yl)alanine

Database IDs

• CAS Number: 90840-35-0
• MDL Number: MFCD00691130

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9743496
• LogD (pH = 7.4): -1.8827487
• Log P: -1.8819206
• Molar Refractivity: 53.2982 cm^3
• Polarizability: 22.200989 Å^3
• Polar Surface Area: 92.0 Å^2