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

• ChemBase ID: 811601
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: OC(=O)c1cc(cnc1)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-11-3-1-2-8(5-11)9-4-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
• InChIKey: JARUBMHXTMGGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-FLUOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 181705-88-4

CALCULATED PROPERTIES

• Acid pKa: 3.9687572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43098348
• LogD (pH = 7.4): -1.0888699
• Log P: 1.8182104
• Molar Refractivity: 56.5099 cm^3
• Polarizability: 22.357513 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%