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

• ChemBase ID: 811529
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: OC(=O)c1cccc(n1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cccc(n1)C(=O)O)F
• InChI: InChI=1S/C13H10FNO3/c1-18-12-6-5-8(14)7-9(12)10-3-2-4-11(15-10)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: DOUFJHBWJCNUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-fluoro-2-methoxyphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(5-fluoro-2-methoxyphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(5-FLUORO-2-METHOXYPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887982-75-4

CALCULATED PROPERTIES

• Acid pKa: 0.8042809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93896705
• LogD (pH = 7.4): -0.5150234
• Log P: 2.817113
• Molar Refractivity: 62.2291 cm^3
• Polarizability: 24.90333 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%