4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 12451
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C1(NC(c2c(C1)[nH]cn2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2)c2c(C1)[nH]cn2
• InChI: InChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)
• InChIKey: KFBHKNNDUHHZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 4-Phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]-pyridine-6-carboxylic acid; 4-Phenyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD00488388; MFCD04448839
• PubChem SID: 160975758
• PubChem CID: 2771117

CALCULATED PROPERTIES

• Acid pKa: 1.5110586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7576828
• LogD (pH = 7.4): -1.6056194
• Log P: -1.5381799
• Molar Refractivity: 64.9828 cm^3
• Polarizability: 25.410532 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 0.786
• Hydrophobicity(logP): -1.807

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%