2-methyl-1H-1,3-benzodiazol-4-amine

• ChemBase ID: 309491
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1c2c([nH]c1C)cccc2N
• Canonical SMILES: Cc1nc2c([nH]1)cccc2N
• InChI: InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: USVXDODAPOBXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazol-4-amine
• IUPAC Traditional name: 2-methyl-1H-1,3-benzodiazol-4-amine
• Synonyms: 2-methyl-1H-benzimidazol-4-amine

Database IDs

• CAS Number: 96013-05-7
• MDL Number: MFCD04114008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5893387
• LogD (pH = 7.4): 0.43344343
• Log P: 0.55364275
• Molar Refractivity: 44.1096 cm^3
• Polarizability: 17.571047 Å^3
• Polar Surface Area: 54.7 Å^2