2-[(2,5-difluorophenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 263332
• Molecular Formular: C12H8F2N2O2
• Molecular Mass: 250.2009264
• Monoisotopic Mass: 250.05538395
• SMILES: c1(c(C(=O)O)cccn1)Nc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)Nc1ncccc1C(=O)O)F
• InChI: InChI=1S/C12H8F2N2O2/c13-7-3-4-9(14)10(6-7)16-11-8(12(17)18)2-1-5-15-11/h1-6H,(H,15,16)(H,17,18)
• InChIKey: ZSIAACGMZPTCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-difluorophenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2,5-difluorophenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2,5-difluorophenyl)amino]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11523563
• PubChem SID: 164319242
• PubChem CID: 28400400

CALCULATED PROPERTIES

• Acid pKa: 1.7941352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2030427
• LogD (pH = 7.4): 0.8276499
• Log P: 2.5297089
• Molar Refractivity: 60.3898 cm^3
• Polarizability: 21.991066 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 4.269

Product Information

• Purity: 95%