5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290932
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: O=C(O)c1cncc(c2ccc(F)c(OC)c2)c1
• Canonical SMILES: COc1cc(ccc1F)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H10FNO3/c1-18-12-5-8(2-3-11(12)14)9-4-10(13(16)17)7-15-6-9/h2-7H,1H3,(H,16,17)
• InChIKey: KZNJNHUFTLNHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(4-Fluoro-3-methoxyphenyl)nicotinic acid

Database IDs

• CAS Number: 1261934-09-1
• PubChem SID: 180676463
• PubChem CID: 53223395

CALCULATED PROPERTIES

• Acid pKa: 3.9746904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27382144
• LogD (pH = 7.4): -1.2462528
• Log P: 1.6546144
• Molar Refractivity: 62.9731 cm^3
• Polarizability: 24.890747 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%