hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 29827
• Molecular Formular: C7H7F3N2O4
• Molecular Mass: 240.1366896
• Monoisotopic Mass: 240.03579137
• SMILES: c1(nc(c(cn1)C(=O)OC)C(F)(F)F)O.O
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)O.O
• InChI: InChI=1S/C7H5F3N2O3.H2O/c1-15-5(13)3-2-11-6(14)12-4(3)7(8,9)10;/h2H,1H3,(H,11,12,14);1H2
• InChIKey: SDAWECSPRDWQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 2-Hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid methyl ester hydrate

Database IDs

• MDL Number: MFCD11100556
• PubChem SID: 160993134
• PubChem CID: 46736365

CALCULATED PROPERTIES

• Acid pKa: 11.98169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6921318
• LogD (pH = 7.4): 1.6921207
• Log P: 1.6921319
• Molar Refractivity: 42.2762 cm^3
• Polarizability: 15.276229 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%