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

• Catalog: OFC1208081144
• CAS: 1208081-14-4
• Category: Fluorinated Pyrimidines
• Synonyms: 2-Hydroxy-4-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester
• Purity: 97%
• MDL Number: MFCD12131133

• IUPAC Name: ethyl 2-oxo-6-(trifluoromethyl)-1H-pyrimidine-5-carboxylate;hydrate
• InChI: InChI=1S/C8H7F3N2O3.H2O/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11;/h3H,2H2,1H3,(H,12,13,15);1H2
• InChI Key: CWDYMANTTHSEMB-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=C(NC(=O)N=C1)C(F)(F)F.O

• Molecular Formula: C8H9F3N2O4
• Molecular Weight: 254.16

• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 254.05144126 g/mol
• Monoisotopic Mass: 254.05144126 g/mol
• Topological Polar Surface Area: 68.8Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385