1,3,5-三(4-氯丁基)-1,3,5-三嗪-2,4,6-三酮 | 101260-38-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 中文名称: 1,3,5-三(4-氯丁基)-1,3,5-三嗪-2,4,6-三酮
• 英文名称: 1,3,5-tris(4-chlorobutyl)-1,3,5-triazine-2,4,6-trione
• 英文别名: 1,3,5-Tris(4-chlorobutyl)-1,3,5-triazinane-2,4,6-trione
• CAS: 101260-38-2
• 化学式: C₁₅H₂₄Cl₃N₃O₃
• 分子量: 400.733
• InChiKey: NMIWIRVJKPQRDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.23
• 重原子数：
  24.0
• 可旋转键数：
  12.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  66.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,3,5-三(4-氯丁基)-1,3,5-三嗪-2,4,6-三酮 在 sodium azide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以91%的产率得到1,3,5-tris(4-azidobutyl)-1,3,5-triazine-2,4,6-trione
  参考文献：
  名称：

  Effect of Conformational Preorganization of a Three-Armed Host on Anion Binding and Selectivity

  摘要：

  A set of three-armed urea-containing anion receptors was prepared. The receptors all have the same binding topology but differ in the level of conformational preorganisation with respect to the arrangement of the side-arms relative to the platform and within the side arms themselves. This is mirrored in a specific increase (x 2.5) in the binding constant for chloride and in a 12-fold increase in the chloride nitrate-selectivity.

  DOI：

  10.1002/1521-3765(20021104)8:21<4946::aid-chem4946>3.0.co;2-v
• 作为产物：
  描述：

  1-溴-4-氯丁烷 、 氰尿酸 在 sodium hydride 、 sodium iodide 作用下， 以 二甲基亚砜 为溶剂， 反应 24.5h， 以58%的产率得到1,3,5-三(4-氯丁基)-1,3,5-三嗪-2,4,6-三酮
  参考文献：
  名称：

  Effect of Conformational Preorganization of a Three-Armed Host on Anion Binding and Selectivity

  摘要：

  A set of three-armed urea-containing anion receptors was prepared. The receptors all have the same binding topology but differ in the level of conformational preorganisation with respect to the arrangement of the side-arms relative to the platform and within the side arms themselves. This is mirrored in a specific increase (x 2.5) in the binding constant for chloride and in a 12-fold increase in the chloride nitrate-selectivity.

  DOI：

  10.1002/1521-3765(20021104)8:21<4946::aid-chem4946>3.0.co;2-v