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

• ChemBase ID: 60023
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c12C(c3cc(Cl)ccc3)NCCc1nc[nH]2
• Canonical SMILES: Clc1cccc(c1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12ClN3/c13-9-3-1-2-8(6-9)11-12-10(4-5-14-11)15-7-16-12/h1-3,6-7,11,14H,4-5H2,(H,15,16)
• InChIKey: SCWUUGGZFNAMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02102424
• PubChem SID: 162025764
• PubChem CID: 3749162

CALCULATED PROPERTIES

• Acid pKa: 13.55996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35605833
• LogD (pH = 7.4): 1.3726661
• Log P: 1.7911226
• Molar Refractivity: 63.9577 cm^3
• Polarizability: 24.835026 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false