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

• ChemBase ID: 58097
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(cc2c(c1)ncn2C)N
• Canonical SMILES: Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C8H9N3/c1-11-5-10-7-3-2-6(9)4-8(7)11/h2-5H,9H2,1H3
• InChIKey: AYZALFCBEKQGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26530-93-8
• MDL Number: MFCD09764050
• PubChem SID: 162062860
• PubChem CID: 13680283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.024024071
• LogD (pH = 7.4): 0.6168399
• Log P: 0.65425414
• Molar Refractivity: 44.5656 cm^3
• Polarizability: 17.56542 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false