ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814190
• Molecular Formular: C10H7F6NO3
• Molecular Mass: 303.1578992
• Monoisotopic Mass: 303.03301241
• SMILES: O(C(=O)c1c(cc(nc1C(F)(F)F)C(F)(F)F)O)CC
• Canonical SMILES: CCOC(=O)c1c(O)cc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO3/c1-2-20-8(19)6-4(18)3-5(9(11,12)13)17-7(6)10(14,15)16/h3H,2H2,1H3,(H,17,18)
• InChIKey: VMZLKLJYTHETMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-2,6-bis(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 104231-88-1

CALCULATED PROPERTIES

• Acid pKa: 9.490247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9896474
• LogD (pH = 7.4): 3.9862692
• Log P: 3.9896905
• Molar Refractivity: 53.8593 cm^3
• Polarizability: 19.485912 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%