methyl 2,6-dioxo-5-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase ID: 45154
• Molecular Formular: C7H5F3N2O4
• Molecular Mass: 238.1208096
• Monoisotopic Mass: 238.02014131
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1[nH]c(=O)[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O4/c1-16-5(14)3-2(7(8,9)10)4(13)12-6(15)11-3/h1H3,(H2,11,12,13,15)
• InChIKey: QFXXWPHKTCKNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dioxo-5-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dioxo-5-(trifluoromethyl)-1,3-dihydropyrimidine-4-carboxylate
• Synonyms: Methyl 2,6-dioxo-5-(trifluoromethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 936476-63-0
• MDL Number: MFCD12922685
• PubChem SID: 162049917
• PubChem CID: 45588362

CALCULATED PROPERTIES

• Acid pKa: 6.413391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13787618
• LogD (pH = 7.4): -1.0727003
• Log P: -0.08845953
• Molar Refractivity: 43.3333 cm^3
• Polarizability: 15.8819275 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 226 °C; 225-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%