(4-anilinophenyl) N-ethylcarbamate | 1350771-25-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4-anilinophenyl) N-ethylcarbamate
• CAS: 1350771-25-3
• 化学式: C₁₅H₁₆N₂O₂
• 分子量: 256.304
• InChiKey: SSMCHOYLVWMDMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  50.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对羟基二苯胺 、 异氰酸乙酯 在 [Co(NCS)2]3*[tris(4-pyridyl)triazine]4 networked molecular cage 作用下， 以 甲苯 、 癸烷 为溶剂， 反应 36.0h， 以55%的产率得到[4-[N-(ethylcarbamoyl)anilino]phenyl] N-ethylcarbamate
  参考文献：
  名称：

  Bimolecular Reaction via the Successive Introduction of Two Substrates into the Crystals of Networked Molecular Cages

  摘要：

  Two substrates, 4-hydroxydiphenylamine (3) and ethyl isocyanate (4), were successively introduced into the crystals of networked M6L4 cages 1. Because of the encapsulation effect, most of the initially introduced substrate 3 remained within the crystals during immersion in a solution of 4. X-ray analysis revealed that before the reaction, the nucleophilic NH group of 3 is effectively protected by tight packing within the cage units while the OH group is exposed to the incoming second substrate. Successive introduction of 4 into the crystal results in the chemoselective acylation of 3 at the less nucleophilic OH group. The observed chemoselectivity is consistent with that exhibited by discrete M6L4 cage 2 in solution.

  DOI：

  10.1021/ja209290t

文献信息

• Bimolecular Reaction via the Successive Introduction of Two Substrates into the Crystals of Networked Molecular Cages
  作者：Yasuhide Inokuma、Nodoka Kojima、Tatsuhiko Arai、Makoto Fujita

  DOI：10.1021/ja209290t

  日期：2011.12.14

  Two substrates, 4-hydroxydiphenylamine (3) and ethyl isocyanate (4), were successively introduced into the crystals of networked M6L4 cages 1. Because of the encapsulation effect, most of the initially introduced substrate 3 remained within the crystals during immersion in a solution of 4. X-ray analysis revealed that before the reaction, the nucleophilic NH group of 3 is effectively protected by tight packing within the cage units while the OH group is exposed to the incoming second substrate. Successive introduction of 4 into the crystal results in the chemoselective acylation of 3 at the less nucleophilic OH group. The observed chemoselectivity is consistent with that exhibited by discrete M6L4 cage 2 in solution.