2-(2-chlorophenyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 261718
• Molecular Formular: C13H12Cl3N3
• Molecular Mass: 316.61348
• Monoisotopic Mass: 315.00968044
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1c(Cl)cccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccccc1Cl.Cl.Cl
• InChI: InChI=1S/C13H10ClN3.2ClH/c14-10-4-2-1-3-9(10)13-16-11-6-5-8(15)7-12(11)17-13;;/h1-7H,15H2,(H,16,17);2*1H
• InChIKey: VLAQTPWBKVLKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-(2-chlorophenyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD12912962
• PubChem SID: 164317628
• PubChem CID: 45791874

CALCULATED PROPERTIES

• Acid pKa: 12.182778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2006602
• LogD (pH = 7.4): 3.0169528
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.949715 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%