1,5-dimethyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 294564
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: Nc1nc2cc(C)ccc2n1C
• Canonical SMILES: Cc1ccc2c(c1)nc(n2C)N
• InChI: InChI=1S/C9H11N3/c1-6-3-4-8-7(5-6)11-9(10)12(8)2/h3-5H,1-2H3,(H2,10,11)
• InChIKey: VJDQEQWPZTVEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1,5-dimethyl-1,3-benzodiazol-2-amine
• Synonyms: 1,5-Dimethyl-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 39860-12-3
• MDL Number: MFCD06797673
• PubChem SID: 180680095
• PubChem CID: 94499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43544844
• LogD (pH = 7.4): 0.951479
• Log P: 1.8519255
• Molar Refractivity: 49.0801 cm^3
• Polarizability: 19.32851 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%