6-methyl-1H-1,3-benzodiazol-7-amine

• ChemBase ID: 308377
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c12c(c(ccc2nc[nH]1)C)N
• Canonical SMILES: Cc1ccc2c(c1N)[nH]cn2
• InChI: InChI=1S/C8H9N3/c1-5-2-3-6-8(7(5)9)11-4-10-6/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: BQHSHBQZSZIJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-1,3-benzodiazol-7-amine
• IUPAC Traditional name: 5-methyl-3H-1,3-benzodiazol-4-amine
• Synonyms: 6-methyl-1H-benzimidazol-7-amine

Database IDs

• CAS Number: 935873-39-5
• MDL Number: MFCD09754321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.01242615
• LogD (pH = 7.4): 0.4886499
• Log P: 0.9439994
• Molar Refractivity: 44.7101 cm^3
• Polarizability: 17.570793 Å^3
• Polar Surface Area: 54.7 Å^2