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

• ChemBase编号: 45154
• 分子式: C7H5F3N2O4
• 平均质量: 238.1208096
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 2,6-dioxo-5-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC传统名: methyl 2,6-dioxo-5-(trifluoromethyl)-1,3-dihydropyrimidine-4-carboxylate
• 别名: Methyl 2,6-dioxo-5-(trifluoromethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

登记号

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

理论计算性质

• Acid pKa: 6.413391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13787618
• LogD (pH = 7.4): -1.0727003
• Log P: -0.08845953
• 摩尔折射率: 43.3333 cm^3
• 极化性: 15.8819275 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225 - 226 °C; 225-226°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%