ethyl 6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 40490
• Molecular Formular: C9H10F3NO3
• Molecular Mass: 237.1758096
• Monoisotopic Mass: 237.06127785
• SMILES: C1(=C(C(=O)OCC)CCC(=O)N1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)CC1)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c1-2-16-8(15)5-3-4-6(14)13-7(5)9(10,11)12/h2-4H2,1H3,(H,13,14)
• InChIKey: QTHTZBDPNNJDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-2-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydro-3-pyridinecarboxylate; Ethyl 2-(trifluoromethyl)-1,4,5,6-tetrahydro-6-pyridone-3-carboxylate; Ethyl 6-oxo-1,4,5,6-tetrahydro-2-(trifluoromethyl)pyridine-3-carboxylate

Database IDs

• CAS Number: 194673-12-6
• MDL Number: MFCD00975005
• PubChem SID: 162045253
• PubChem CID: 2774392

CALCULATED PROPERTIES

• Acid pKa: 11.807588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7186551
• LogD (pH = 7.4): 0.7186402
• Log P: 0.7186553
• Molar Refractivity: 48.9895 cm^3
• Polarizability: 17.977392 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%