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

• ChemBase ID: 255005
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(nc2c([nH]1)cccc2)NC
• Canonical SMILES: CNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)
• InChIKey: ALBBQFWHUCTZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17228-38-5
• MDL Number: MFCD00524803
• PubChem SID: 164310915
• PubChem CID: 676520

CALCULATED PROPERTIES

• Acid pKa: 12.454051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24006717
• LogD (pH = 7.4): 1.2773248
• Log P: 1.4165322
• Molar Refractivity: 44.6356 cm^3
• Polarizability: 17.648643 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%; 95+%