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

• ChemBase ID: 811627
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: OC(=O)c1cc(cnc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cncc(c1)C(=O)O)F
• InChI: InChI=1S/C13H10FNO3/c1-18-12-3-2-10(14)5-11(12)8-4-9(13(16)17)7-15-6-8/h2-7H,1H3,(H,16,17)
• InChIKey: FCFIMZATJAHVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887973-43-5

CALCULATED PROPERTIES

• Acid pKa: 3.910668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2678426
• LogD (pH = 7.4): -1.2495109
• Log P: 1.719921
• Molar Refractivity: 62.9731 cm^3
• Polarizability: 24.89567 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%