methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 814827
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: O(C(=O)c1cc(nc(c1)C(F)(F)F)O)C
• Canonical SMILES: COC(=O)c1cc(O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-5(8(9,10)11)12-6(13)3-4/h2-3H,1H3,(H,12,13)
• InChIKey: HLCFSNOWINLKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-6-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: methyl 2-hydroxy-6-(trifluoromethyl)isonicotinate

Database IDs

• CAS Number: 1060810-77-6

CALCULATED PROPERTIES

• Acid pKa: 10.493777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.313637
• LogD (pH = 7.4): 2.3132966
• Log P: 2.3136413
• Molar Refractivity: 43.8225 cm^3
• Polarizability: 16.001017 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%