1H-1,3-benzodiazol-2-ylmethanamine hydrochloride

• ChemBase ID: 108113
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: Cl.NCc1nc2c([nH]1)cccc2
• Canonical SMILES: NCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2,(H,10,11);1H
• InChIKey: YWLWDIDXKBULLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylmethanamine hydrochloride
• Synonyms: 2-AMINOMETHYLBENZIMIDAZOLE HCl

Database IDs

• CAS Number: 5993-91-9
• PubChem SID: 162089128
• PubChem CID: 22000837

CALCULATED PROPERTIES

• Acid pKa: 11.490682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.014676
• LogD (pH = 7.4): -0.32757008
• Log P: 0.45843887
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 18.061104 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206110

MP Biomedicals Rare Chemical collection