Pentane, 1-azido-4-isocyanato-, (4S)- | 499101-13-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: Pentane, 1-azido-4-isocyanato-, (4S)-
• 英文别名: (S)-1-Azido-4-isocyanato-pentane
• CAS: 499101-13-2
• 化学式: C₆H₁₀N₄O
• 分子量: 154.172
• InChiKey: TZTUPKAOBOGIEA-LURJTMIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  11.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  78.19
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Pentane, 1-azido-4-isocyanato-, (4S)- 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以374 mg的产率得到1,3,5-Triazine-2,4,6(1H,3H,5H)-trione,1,3,5-tris[(1S)-4-azido-1-methylbutyl]-
  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：

  (2S)-5-叠氮基-2-甲基戊酸 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 正戊烷 为溶剂， 反应 15.5h， 以410 mg的产率得到Pentane, 1-azido-4-isocyanato-, (4S)-
  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