2-[(2-fluorophenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 233380
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: c1(c(C(=O)O)cccn1)Nc1c(F)cccc1
• Canonical SMILES: OC(=O)c1cccnc1Nc1ccccc1F
• InChI: InChI=1S/C12H9FN2O2/c13-9-5-1-2-6-10(9)15-11-8(12(16)17)4-3-7-14-11/h1-7H,(H,14,15)(H,16,17)
• InChIKey: APJRFLHMLYOPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-fluorophenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-fluorophenyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD04621499
• PubChem SID: 164289290
• PubChem CID: 2393555

CALCULATED PROPERTIES

• Acid pKa: 1.8086319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0677025
• LogD (pH = 7.4): 0.6914893
• Log P: 2.3888855
• Molar Refractivity: 60.1734 cm^3
• Polarizability: 22.207266 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 4.113

Product Information

• Purity: 95%