5-(2-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811600
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: OC(=O)c1cc(cnc1)c1c(cccc1)F
• Canonical SMILES: Fc1ccccc1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-11-4-2-1-3-10(11)8-5-9(12(15)16)7-14-6-8/h1-7H,(H,15,16)
• InChIKey: UEEMCRBSNWWVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2-FLUOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 705961-96-2

CALCULATED PROPERTIES

• Acid pKa: 3.9038737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42491043
• LogD (pH = 7.4): -1.0921645
• Log P: 1.8848053
• Molar Refractivity: 56.5099 cm^3
• Polarizability: 22.36174 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%