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

• ChemBase ID: 14738
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: c12c(n(c(n1)C)C)ccc(c2)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-6-11-8-5-7(10)3-4-9(8)12(6)2;;/h3-5H,10H2,1-2H3;2*1H
• InChIKey: FFZFDNDRQGVKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1,2-dimethyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1,2-Dimethyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD06800603
• PubChem SID: 160978045
• PubChem CID: 44630885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58707523
• LogD (pH = 7.4): 0.3351536
• Log P: 0.77731884
• Molar Refractivity: 49.0063 cm^3
• Polarizability: 19.328016 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