6-(2-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811499
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: n1c(cccc1c1c(cccc1)F)C(=O)O
• Canonical SMILES: Fc1ccccc1c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-9-5-2-1-4-8(9)10-6-3-7-11(14-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: QQGRLKMTVDWDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2-FLUOROPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887982-35-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0972215
• LogD (pH = 7.4): -0.35795134
• Log P: 2.9747841
• Molar Refractivity: 55.7659 cm^3
• Polarizability: 22.369299 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 0.77562535

PROPERTIES

Product Information

• Purity: 98%