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

• ChemBase ID: 292778
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: Cc1cccc2c1nc(N)[nH]2
• Canonical SMILES: Nc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C8H9N3/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: JYYASXKOESRUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 4-methyl-1H-1,3-benzodiazol-2-amine
• Synonyms: 4-Methyl-1H-benzo[d]imidazol-2-amine; 4-methyl-1H-benzimidazol-2-amine

Database IDs

• CAS Number: 171082-91-0
• MDL Number: MFCD03725807
• PubChem SID: 180678309
• PubChem CID: 14933021

CALCULATED PROPERTIES

• Acid pKa: 13.061814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.21099007
• LogD (pH = 7.4): 0.7117932
• Log P: 1.6282494
• Molar Refractivity: 44.1834 cm^3
• Polarizability: 17.567669 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%