6-(5-fluoro-2-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811668
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: OC(=O)c1ccc(nc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)O)F
• InChI: InChI=1S/C13H10FNO3/c1-18-12-5-3-9(14)6-10(12)11-4-2-8(7-15-11)13(16)17/h2-7H,1H3,(H,16,17)
• InChIKey: IONAAQWEWJMPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-fluoro-2-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(5-fluoro-2-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(5-FLUORO-2-METHOXYPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887976-43-4

CALCULATED PROPERTIES

• Acid pKa: 3.7598445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6612351
• LogD (pH = 7.4): -0.8617492
• Log P: 2.3101842
• Molar Refractivity: 62.6011 cm^3
• Polarizability: 24.898014 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%