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

• ChemBase ID: 814826
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)O)C
• Canonical SMILES: COC(=O)c1cc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-7(14)5-2-4(13)3-6(12-5)8(9,10)11/h2-3H,1H3,(H,12,13)
• InChIKey: LCOBQFIHSUVKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-76-5

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.306456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9049675
• LogD (pH = 7.4): 1.8997948
• Log P: 1.9050342
• Molar Refractivity: 43.137 cm^3
• Polarizability: 16.001005 Å^3

PROPERTIES

Product Information

• Purity: 98%