4-methoxy-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 814111
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F3NO3/c1-15-4-2-5(7(13)14)12-6(3-4)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: YAZMDQBNBIFGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-methoxy-6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4-methoxy-6-(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 1196157-28-4

CALCULATED PROPERTIES

• Acid pKa: 3.6853406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08057009
• LogD (pH = 7.4): -1.4677938
• Log P: 1.9050342
• Molar Refractivity: 42.8502 cm^3
• Polarizability: 15.849678 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%