4-(2-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 122458
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c12C(c3c(Cl)cccc3)NCCc1nc[nH]2
• Canonical SMILES: Clc1ccccc1C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12ClN3/c13-9-4-2-1-3-8(9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
• InChIKey: ORACQPYUXLBCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2-chlorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• PubChem SID: 162216811
• PubChem CID: 16394935

CALCULATED PROPERTIES

• Acid pKa: 13.558862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11687673
• LogD (pH = 7.4): 1.6132386
• Log P: 1.7911226
• Molar Refractivity: 63.9577 cm^3
• Polarizability: 24.839935 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true