ethyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 101583
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: c1(c(C(F)(F)F)nc(nc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)O
• 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-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 2-hydroxy-4-(trifluoromethyl)-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 154934-97-1
• MDL Number: MFCD03425965
• PubChem SID: 162086806
• PubChem CID: 2737148

CALCULATED PROPERTIES

• Acid pKa: 11.978894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0489397
• LogD (pH = 7.4): 2.0489285
• Log P: 2.04894
• Molar Refractivity: 47.0248 cm^3
• Polarizability: 17.030945 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%