2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 50000
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: C(=O)(c1cc(ncc1)Nc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H9FN2O2/c13-9-1-3-10(4-2-9)15-11-7-8(12(16)17)5-6-14-11/h1-7H,(H,14,15)(H,16,17)
• InChIKey: IRCLDFRYCGKPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-(4-Fluoroanilino)isonicotinic acid

Database IDs

• CAS Number: 868734-50-3
• MDL Number: MFCD11132136
• PubChem SID: 162054763
• PubChem CID: 28400781

CALCULATED PROPERTIES

• Acid pKa: 4.3901854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4020909
• LogD (pH = 7.4): -0.34143916
• Log P: 2.3802354
• Molar Refractivity: 60.1734 cm^3
• Polarizability: 22.20551 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false