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

• ChemBase ID: 237458
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c([nH]c2c1cc(NC)cc2)C.Cl.Cl
• Canonical SMILES: CNc1ccc2c(c1)nc([nH]2)C.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-6-11-8-4-3-7(10-2)5-9(8)12-6;;/h3-5,10H,1-2H3,(H,11,12);2*1H
• InChIKey: JRHFAVXRAIOKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369956
• PubChem SID: 164293368
• PubChem CID: 71755937

CALCULATED PROPERTIES

• Acid pKa: 13.628099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.52149546
• LogD (pH = 7.4): 0.35389084
• Log P: 0.85534686
• Molar Refractivity: 49.603 cm^3
• Polarizability: 19.411674 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%