5-(2-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 288197
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: O=C(O)c1ncc(c2ccccc2F)cc1
• Canonical SMILES: Fc1ccccc1c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-10-4-2-1-3-9(10)8-5-6-11(12(15)16)14-7-8/h1-7H,(H,15,16)
• InChIKey: BOCBXJDDFWXTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 5-(2-Fluorophenyl)picolinic acid

Database IDs

• CAS Number: 1158763-56-4
• MDL Number: MFCD12406463
• PubChem SID: 180673728
• PubChem CID: 46313124

CALCULATED PROPERTIES

• Acid pKa: 0.9842034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7658907
• LogD (pH = 7.4): -0.6904475
• Log P: 1.4584872
• Molar Refractivity: 56.1379 cm^3
• Polarizability: 22.36769 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%