4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 30120
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12c(CC(NC1c1ccc(cc1)OC)C(=O)O)[nH]cn2
• Canonical SMILES: COc1ccc(cc1)C1NC(Cc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C14H15N3O3/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)
• InChIKey: PFPSNQLRSLWTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02057973; MFCD00420637
• PubChem SID: 160993427
• PubChem CID: 3256462

CALCULATED PROPERTIES

• Acid pKa: 1.1447974
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9029564
• LogD (pH = 7.4): -1.7720397
• Log P: -1.6925994
• Molar Refractivity: 71.446 cm^3
• Polarizability: 27.945652 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.742

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Description: Diastereomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds