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

• ChemBase ID: 83693
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1(c(nc2ccccc12)C)N
• Canonical SMILES: Nn1c(C)nc2c1cccc2
• InChI: InChI=1S/C8H9N3/c1-6-10-7-4-2-3-5-8(7)11(6)9/h2-5H,9H2,1H3
• InChIKey: LUEUYMSSSQJYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6299-93-0
• MDL Number: MFCD00178677
• PubChem SID: 162070810
• PubChem CID: 239700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19262409
• LogD (pH = 7.4): 0.41319117
• Log P: 0.41696972
• Molar Refractivity: 45.304 cm^3
• Polarizability: 17.563457 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%