1-benzyl-3,5-bis(2-chloroethyl)-1,3,5-triazine-2(1H),4(3H),6(5H)-trione | 420087-76-9

• 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-chloroethyl)-1,3,5-triazine-2(1H),4(3H),6(5H)-trione
• 英文别名: 1-benzyl-3,5-bis(2-chloroethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione；1-benzyl 3,5-bis(2-chloroethyl) isocyanurate；1-benzyl-3,5-bis(2-chloroethyl)-1,3,5-triazinane-2,4,6-trione
• CAS: 420087-76-9
• 化学式: C₁₄H₁₅Cl₂N₃O₃
• 分子量: 344.197
• InChiKey: KDUGMVFHPKATKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-benzyl-3,5-bis(2-chloroethyl)-1,3,5-triazine-2(1H),4(3H),6(5H)-trione 在 氯化亚砜 、 sodium methylate 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 9.0h， 生成 1-benzyl-3,5-bis[2-(2-chloroethylthio)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：

  1-benzyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione 在 氯化亚砜 、 sodium 、 正丁醇 作用下， 以 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 1-benzyl-3,5-bis(2-chloroethyl)-1,3,5-triazine-2(1H),4(3H),6(5H)-trione
  参考文献：
  名称：

  摘要：

  1-Methyl or 1-benzyl 3,5-bis(omega-bromoalkyl) isocyanurates with the alkyl chain comprising 3 through 6 methylene units were synthesized by the reaction of disodium methyl and benzyl isocyanurates with alpha,omega-dibromoalkanes. The reaction of disodium methyl and benzyl isocyanurates with ethylene chlorohydrin was used to obtain 1-methyl or 1-benzyl 3,5-bis(2-hydroxyethyl) isocyanurates whose treatment with PBr3 or SOCl2 gave the corresponding 1-alkyl 3,5-bis(2-haloethyl) isocyanurates. 1-Methyl and 1-benzyl 3,5-bis(chloromethyl) isocyanurates were prepared by treatment With SOCl2 of 1-methyl or 1-benzyl 3,5-bis(hydroxymethyl) isocyanurates obtained, in their turn, by condensation of methyl and benzyl isocyanurates with formaldehyde.

  DOI：

  10.1023/a:1013166023627