2-methyl-1H-1,3-benzodiazol-6-amine hydrochloride

• ChemBase ID: 124308
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: n1c([nH]c2c1ccc(c2)N)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C.Cl
• InChI: InChI=1S/C8H9N3.ClH/c1-5-10-7-3-2-6(9)4-8(7)11-5;/h2-4H,9H2,1H3,(H,10,11);1H
• InChIKey: KAQBQAWEULIHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazol-6-amine hydrochloride; 2-methyl-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC Traditional name: 2-methyl-3H-1,3-benzodiazol-5-amine hydrochloride; 2-methyl-1H-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-Methyl-1H-benzo[d]imidazol-5-amine hydrochloride; 2-methyl-1H-benzo[d]imidazol-6-amine hydrochloride; 2-methyl-1H-benzimidazol-5-amine hydrochloride

Database IDs

• CAS Number: 1571-93-3
• MDL Number: MFCD08692030
• PubChem SID: 162218661
• PubChem CID: 16383570

CALCULATED PROPERTIES

• Acid pKa: 13.6492605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8272304
• LogD (pH = 7.4): 0.029085806
• Log P: 0.55364275
• Molar Refractivity: 44.1096 cm^3
• Polarizability: 17.565441 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl