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

• ChemBase ID: 280303
• Molecular Formular: C8H9F3N2O3S
• Molecular Mass: 270.2288696
• Monoisotopic Mass: 270.02859782
• SMILES: C1(C(=CN=C(N1)S)C(=O)OCC)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C1=CN=C(NC1(O)C(F)(F)F)S
• InChI: InChI=1S/C8H9F3N2O3S/c1-2-16-5(14)4-3-12-6(17)13-7(4,15)8(9,10)11/h3,15H,2H2,1H3,(H2,12,13,17)
• InChIKey: MWXFCSHALQNJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-2-sulfanyl-6-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-sulfanyl-4-(trifluoromethyl)-3H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-hydroxy-2-mercapto-6-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09802208
• PubChem SID: 180665834
• PubChem CID: 17480861

CALCULATED PROPERTIES

• Acid pKa: 6.462024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6115038
• LogD (pH = 7.4): 0.86808056
• Log P: 1.6531205
• Molar Refractivity: 54.5683 cm^3
• Polarizability: 20.5378 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.068

Product Information

• Purity: 95%