(1-methyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 124841
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c(n(c2c1cccc2)C)CN.Cl
• Canonical SMILES: NCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C9H11N3.ClH/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: UCYZXPNBJBYUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,3-benzodiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methyl-1,3-benzodiazol-2-yl)methanamine hydrochloride
• Synonyms: [(1-methyl-1H-benzimidazol-2-yl)methyl]amine hydrochloride; (1-methyl-1H-benzo[d]imidazol-2-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162219194
• PubChem CID: 22136539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7784152
• LogD (pH = 7.4): -0.089697555
• Log P: 0.68211496
• Molar Refractivity: 47.6656 cm^3
• Polarizability: 19.822851 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl