6-(5-fluoro-2-methylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 290929
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: O=C(O)c1nc(c2cc(F)ccc2C)ccc1
• Canonical SMILES: Fc1ccc(c(c1)c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C13H10FNO2/c1-8-5-6-9(14)7-10(8)11-3-2-4-12(15-11)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: FEALANGWKJAJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-fluoro-2-methylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(5-fluoro-2-methylphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(5-Fluoro-2-methylphenyl)picolinic acid

Database IDs

• CAS Number: 1261896-76-7
• MDL Number: MFCD18317058
• PubChem SID: 180676460
• PubChem CID: 53222883

CALCULATED PROPERTIES

• Acid pKa: 0.9166958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6002692
• LogD (pH = 7.4): 0.16323207
• Log P: 2.554557
• Molar Refractivity: 60.8071 cm^3
• Polarizability: 24.12677 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%