2-[(1H-1,3-benzodiazol-2-ylmethyl)amino]acetic acid hydrochloride

• ChemBase ID: 14661
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c12c(nc([nH]1)CNCC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)CNCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c14-10(15)6-11-5-9-12-7-3-1-2-4-8(7)13-9;/h1-4,11H,5-6H2,(H,12,13)(H,14,15);1H
• InChIKey: MFYWXPOQQQSTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylmethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(1H-1,3-benzodiazol-2-ylmethyl)amino]acetic acid hydrochloride
• Synonyms: [(1H-Benzoimidazol-2-ylmethyl)-amino]-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06799787
• PubChem SID: 160977968
• PubChem CID: 45074886

CALCULATED PROPERTIES

• Acid pKa: 1.7992017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1058326
• LogD (pH = 7.4): -2.137671
• Log P: -2.0975559
• Molar Refractivity: 53.6281 cm^3
• Polarizability: 22.200203 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false