ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 96750
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: n1c(c(cc(c1C(F)(F)F)C(=O)OCC)C#N)O
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)O
• InChI: InChI=1S/C10H7F3N2O3/c1-2-18-9(17)6-3-5(4-14)8(16)15-7(6)10(11,12)13/h3H,2H2,1H3,(H,15,16)
• InChIKey: PRWYPQDZTQIQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 5-cyano-6-hydroxy-2-(trifluoromethyl)nicotinate

Database IDs

• MDL Number: MFCD00178796
• PubChem SID: 162083399
• PubChem CID: 2746304

CALCULATED PROPERTIES

• Log P: 2.5265455
• Molar Refractivity: 54.2927 cm^3
• Polarizability: 19.646042 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.849335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5263546
• LogD (pH = 7.4): 2.5116398

PROPERTIES

Safety Information

• Storage Warning: Irritant