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

• ChemBase ID: 11085
• Molecular Formular: C8H11Cl2N3
• Molecular Mass: 220.09904
• Monoisotopic Mass: 219.03300273
• SMILES: n1c([nH]c2c1ccc(c2)N)C.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C.Cl.Cl
• InChI: InChI=1S/C8H9N3.2ClH/c1-5-10-7-3-2-6(9)4-8(7)11-5;;/h2-4H,9H2,1H3,(H,10,11);2*1H
• InChIKey: SCDNLMWAMQGHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazol-6-amine dihydrochloride; 2-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-3H-1,3-benzodiazol-5-amine dihydrochloride; 2-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Methyl-3H-benzoimidazol-5-ylamine dihydrochloride; 2-methyl-1H-benzimidazol-5-amine dihydrochloride

Database IDs

• CAS Number: 23291-87-4
• MDL Number: MFCD06800968
• PubChem SID: 160974392
• PubChem CID: 43810553

CALCULATED PROPERTIES

• Acid pKa: 13.6492605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8272304
• LogD (pH = 7.4): 0.029085806
• Log P: 0.55364275
• Molar Refractivity: 44.1096 cm^3
• Polarizability: 17.565441 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 1.282

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%