3-(5-amino-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride

• ChemBase ID: 122521
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c([nH]c2c1cc(N)cc2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)ccc(c2)N.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15;/h1-2,5H,3-4,11H2,(H,12,13)(H,14,15);1H
• InChIKey: ZTHNENYMSJSVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(5-amino-1H-benzo[d]imidazol-2-yl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 162216874
• PubChem CID: 16414825

CALCULATED PROPERTIES

• Acid pKa: 4.373301
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2261915
• LogD (pH = 7.4): -1.8268583
• Log P: -1.2698275
• Molar Refractivity: 55.0029 cm^3
• Polarizability: 21.810028 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl