5-chloro-6-[(5-fluoro-2-methylphenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 268812
• Molecular Formular: C13H10ClFN2O2
• Molecular Mass: 280.6821032
• Monoisotopic Mass: 280.04148347
• SMILES: c1(C(=O)O)cc(c(Nc2cc(ccc2C)F)nc1)Cl
• Canonical SMILES: Fc1ccc(c(c1)Nc1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C13H10ClFN2O2/c1-7-2-3-9(15)5-11(7)17-12-10(14)4-8(6-16-12)13(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
• InChIKey: LKGFSRBHSJEVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(5-fluoro-2-methylphenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[(5-fluoro-2-methylphenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(5-fluoro-2-methylphenyl)amino]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12617927
• PubChem SID: 164324722
• PubChem CID: 29278371

CALCULATED PROPERTIES

• Acid pKa: 3.8084843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9907267
• LogD (pH = 7.4): 0.43856743
• Log P: 3.7077076
• Molar Refractivity: 70.0194 cm^3
• Polarizability: 25.91935 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.721

Product Information

• Purity: 95%