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

• ChemBase ID: 55054
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c1ccc2c(c1)nc([nH]2)CC(N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(Cc1nc2c([nH]1)cccc2)N.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/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);1H
• InChIKey: FZBJHRMZZIYZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90840-35-0
• MDL Number: MFCD18205908
• PubChem SID: 162059817
• PubChem CID: 53433733

CALCULATED PROPERTIES

• Acid pKa: 2.1828125
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false