5-(4-carboxy-3-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290663
• Molecular Formular: C13H8FNO4
• Molecular Mass: 261.2053232
• Monoisotopic Mass: 261.04373596
• SMILES: O=C(O)c1cncc(c2ccc(C(=O)O)c(F)c2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C13H8FNO4/c14-11-4-7(1-2-10(11)13(18)19)8-3-9(12(16)17)6-15-5-8/h1-6H,(H,16,17)(H,18,19)
• InChIKey: HODASSBFEUUHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carboxy-3-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-carboxy-3-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-Carboxy-3-fluorophenyl)nicotinic acid

Database IDs

• CAS Number: 1258613-93-2
• PubChem SID: 180676194
• PubChem CID: 53223821

CALCULATED PROPERTIES

• Acid pKa: 3.2617426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1179357
• LogD (pH = 7.4): -4.8633003
• Log P: 1.3011435
• Molar Refractivity: 63.7661 cm^3
• Polarizability: 24.759392 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%