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

• ChemBase ID: 43784
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: c1(cnc(nc1O)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14)
• InChIKey: QTKCIBZWYLMGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-(trifluoromethyl)-5-pyrimidinecarboxylate; Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 343-67-9
• MDL Number: MFCD01571344
• PubChem SID: 162048547
• PubChem CID: 5063336

CALCULATED PROPERTIES

• Log P: 3.0216098
• Molar Refractivity: 47.4252 cm^3
• Polarizability: 17.03038 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.840767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0216095
• LogD (pH = 7.4): 3.0215945

PROPERTIES

Physical Property

• Melting Point: 315 - 316 °C; 315-316°C

Safety Information

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

Product Information

• Purity: >95%; 95+%