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

• ChemBase ID: 288175
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: O=C(O)c1ccncc1c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cnccc1C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-9-3-1-8(2-4-9)11-7-14-6-5-10(11)12(15)16/h1-7H,(H,15,16)
• InChIKey: SAVPAPRZYFBSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)pyridine-4-carboxylic acid
• Synonyms: 3-(4-Fluorophenyl)isonicotinic acid

Database IDs

• CAS Number: 1214348-98-7
• MDL Number: MFCD14700043
• PubChem SID: 180673706
• PubChem CID: 46313121

CALCULATED PROPERTIES

• Polarizability: 22.359524 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.649337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27306375
• LogD (pH = 7.4): -1.1518211
• Log P: 1.9899672
• Molar Refractivity: 56.5099 cm^3

PROPERTIES

Product Information

• Purity: 95+%