1-benzyl-3,5-bis[2-(2-bromoethoxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione | 428821-78-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 1-benzyl-3,5-bis[2-(2-bromoethoxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
• 英文别名: 1-benzyl-3,5-bis[2-(2-bromoethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
• CAS: 428821-78-7
• 化学式: C₁₈H₂₃Br₂N₃O₅
• 分子量: 521.206
• InChiKey: NTKKGLTWZNWFEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  28.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  84.46
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  1-benzyl-3,5-bis[2-(2-bromoethoxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione 在 potassium carbonate 作用下， 以 异丙醇 为溶剂， 反应 2.0h， 生成 1-benzyl-3,5-bis[2-(2-mercaptoethoxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  摘要：

  Alkylation of disodium benzyl and disodium methyl isocyanurates with beta,beta'-dichlorodiethyl and beta,beta'-dibromodiethyl ethers was used to prepare 1-benzyl and 1-methyl 3,5-bis[2-(2-haloethoxy)ethyl] isocyanurates whose reaction with thiourea followed by hydrolysis gave the corresponding 1-alkyl 3,5-bis[2(2-mercaptoethoxy)ethyl] isocyanurates. 1-Benzyl and 1-methyl 3,5-bis[2-(2-chloroethyl)ethyl] isocyanurates were reacted with NaSCH2CH2OH to obtain the corresponding 1-alkyl 3,5-bis[2-(2-hydroxyethylthio)ethyl] isocyanurates. Treatment of the latter two esters with thionyl chloride gave 1-benzyl and 1-methyl 3,5-bis[2-(2-chloroethylthio)ethyl] isocyanurates, respectively.

  DOI：

  10.1023/a:1013281230316
• 作为产物：
  描述：

  2,2'-二溴二乙醚 、 1-benzyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione 在 sodium butanolate 作用下， 以 N,N-二甲基甲酰胺 、 正丁醇 为溶剂， 以71%的产率得到1-benzyl-3,5-bis[2-(2-bromoethoxy)ethyl]-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  摘要：

  Alkylation of disodium benzyl and disodium methyl isocyanurates with beta,beta'-dichlorodiethyl and beta,beta'-dibromodiethyl ethers was used to prepare 1-benzyl and 1-methyl 3,5-bis[2-(2-haloethoxy)ethyl] isocyanurates whose reaction with thiourea followed by hydrolysis gave the corresponding 1-alkyl 3,5-bis[2(2-mercaptoethoxy)ethyl] isocyanurates. 1-Benzyl and 1-methyl 3,5-bis[2-(2-chloroethyl)ethyl] isocyanurates were reacted with NaSCH2CH2OH to obtain the corresponding 1-alkyl 3,5-bis[2-(2-hydroxyethylthio)ethyl] isocyanurates. Treatment of the latter two esters with thionyl chloride gave 1-benzyl and 1-methyl 3,5-bis[2-(2-chloroethylthio)ethyl] isocyanurates, respectively.

  DOI：

  10.1023/a:1013281230316