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

• ChemBase ID: 115214
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: c12c(nc[nH]2)CC(NC1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)Cl)c2c(C1)nc[nH]2
• InChI: InChI=1S/C13H12ClN3O2/c14-8-3-1-7(2-4-8)11-12-9(15-6-16-12)5-10(17-11)13(18)19/h1-4,6,10-11,17H,5H2,(H,15,16)(H,18,19)
• InChIKey: MHKKNUFKQMLUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06761734
• PubChem SID: 162100314
• PubChem CID: 42656965

CALCULATED PROPERTIES

• Acid pKa: 1.2807764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1252594
• LogD (pH = 7.4): -1.009013
• Log P: -0.92233956
• Molar Refractivity: 69.7876 cm^3
• Polarizability: 27.313015 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.378
• Hydrophobicity(logP): -1.094

Product Information

• Purity: 95%; 95+%