4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 59590
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12ClN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
• InChIKey: VIYSCMWHBOQBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(4-chlorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine; 4-(4-Chlorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD04971925
• PubChem SID: 162064353
• PubChem CID: 256466

CALCULATED PROPERTIES

• Acid pKa: 12.943983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09230173
• LogD (pH = 7.4): 1.4714459
• Log P: 1.7662587
• Molar Refractivity: 64.1988 cm^3
• Polarizability: 24.832735 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.752

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds