ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate

• ChemBase ID: 95731
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: [nH]1c(c(C(=O)OCC)cnc1=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(=O)[nH]c1C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)
• InChIKey: NDYMZBLTCALOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-4-(trifluoromethyl)-3H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate; Ethyl 1,2-dihydro-2-oxo-4-(trifluoromethyl)pyrimidine-5-carboxylate; Ethyl 1,2-dihydro-2-oxo-6-(trifluoromethyl)pyrimidine-5-carboxylate, tech

Database IDs

• CAS Number: 154934-97-1
• MDL Number: MFCD00052077
• PubChem SID: 162082380
• PubChem CID: 2737148

CALCULATED PROPERTIES

• Acid pKa: 6.0106483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37545615
• LogD (pH = 7.4): -0.350255
• Log P: 0.47723296
• Molar Refractivity: 47.1914 cm^3
• Polarizability: 16.98924 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• Storage Warning: Irritant