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

• ChemBase ID: 113899
• Molecular Formular: C13H12FN3O2
• Molecular Mass: 261.2516832
• Monoisotopic Mass: 261.09135486
• SMILES: c12c(nc[nH]2)CC(NC1c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)F)c2c(C1)nc[nH]2
• InChI: InChI=1S/C13H12FN3O2/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: VUXDARVRKCNAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04448840
• PubChem SID: 162098969
• PubChem CID: 2771118

CALCULATED PROPERTIES

• Acid pKa: 1.2856253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5708225
• LogD (pH = 7.4): -1.4712752
• Log P: -1.3762658
• Molar Refractivity: 65.1992 cm^3
• Polarizability: 25.132196 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.939

Product Information

• Purity: 95+%