5,6-dimethyl-1H-1,3-benzodiazol-7-amine

• ChemBase ID: 309291
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c12c(c(c(cc1nc[nH]2)C)C)N
• Canonical SMILES: Cc1cc2nc[nH]c2c(c1C)N
• InChI: InChI=1S/C9H11N3/c1-5-3-7-9(12-4-11-7)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: LJDXEBIUFPHIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,3-benzodiazol-7-amine
• IUPAC Traditional name: 5,6-dimethyl-3H-1,3-benzodiazol-4-amine
• Synonyms: 5,6-dimethyl-1H-benzimidazol-7-amine

Database IDs

• CAS Number: 21472-09-3
• MDL Number: MFCD13370834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.51637816
• LogD (pH = 7.4): 0.80089915
• Log P: 1.4574208
• Molar Refractivity: 49.7513 cm^3
• Polarizability: 19.334822 Å^3
• Polar Surface Area: 54.7 Å^2