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

• ChemBase ID: 259743
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: c1(c(C(=O)O)cccn1)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C12H9FN2O2/c13-8-3-1-4-9(7-8)15-11-10(12(16)17)5-2-6-14-11/h1-7H,(H,14,15)(H,16,17)
• InChIKey: HCEHASQDYHUQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05241569
• PubChem SID: 164315653
• PubChem CID: 1432603

CALCULATED PROPERTIES

• Acid pKa: 1.8722893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1021757
• LogD (pH = 7.4): 0.73281825
• Log P: 2.3830526
• Molar Refractivity: 60.1734 cm^3
• Polarizability: 22.206474 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 4.113

Product Information

• Purity: 95%