1,3-dimethyl-8-(trifluoromethyl)-1H,2H,3H,4H,5H,6H-pyrido[3,2-d]pyrimidine-2,4,6-trione

• ChemBase编号: 43257
• 分子式: C10H8F3N3O3
• 平均质量: 275.1840296
• 单一同位素质量: 275.05177579
• SMILES: c1(=O)n(c(=O)c2c(n1C)c(cc(=O)[nH]2)C(F)(F)F)C
• Canonical SMILES: O=c1[nH]c2c(=O)n(C)c(=O)n(c2c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H8F3N3O3/c1-15-7-4(10(11,12)13)3-5(17)14-6(7)8(18)16(2)9(15)19/h3H,1-2H3,(H,14,17)
• InChIKey: DMTVWBHUOAKNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-(trifluoromethyl)-1H,2H,3H,4H,5H,6H-pyrido[3,2-d]pyrimidine-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-8-(trifluoromethyl)-5H-pyrido[3,2-d]pyrimidine-2,4,6-trione
• 别名: 1,3-Dimethyl-1,2,3,4,5,6-hexahydro-8-(trifluoromethyl)-2,4,6-trioxopyrido[3,2-d]pyrimidine; 1,5-Dihydro-1,3-dimethyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidine-2,4,6(3H)-trione; 1,3-Dimethyl-8-(trifluoromethyl)-1,5-dihydropyrido[3,2-d]pyrimidine-2,4,6(3H)-trione

登记号

• CAS号: 952183-38-9
• MDL号: MFCD09607925
• PubChem SID: 162048020
• PubChem CID: 24213810

理论计算性质

• Acid pKa: 8.18701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6401006
• LogD (pH = 7.4): -0.6969894
• Log P: -0.6393105
• 摩尔折射率: 58.951 cm^3
• 极化性: 20.5976 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 171 - 174 °C; 171-174°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%