3-tert-butyl-1-methyl-1-phenylurea | 1451362-46-1

• 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: 3-tert-butyl-1-methyl-1-phenylurea
• 英文别名: 3-Tert-butyl-1-methyl-1-phenylurea
• CAS: 1451362-46-1
• 化学式: C₁₂H₁₈N₂O
• 分子量: 206.288
• InChiKey: GRUWTJJVFQKJKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N-甲基苯胺 、 叔丁基异氰酸酯 在 C₁₂H₃₃MgSi₃^(1-)*Na⁽¹⁺⁾ 作用下， 以 甲苯 为溶剂， 反应 0.25h， 以86%的产率得到3-tert-butyl-1-methyl-1-phenylurea
  参考文献：
  名称：

  Developing catalytic applications of cooperative bimetallics: competitive hydroamination/trimerization reactions of isocyanates catalysed by sodium magnesiates

  摘要：

  混合金属试剂[NaMg(CH2SiMe3)3] (1) 和[(THF)NaMg(NPh2)3(THF)] [3-(THF)2]可作为前催化剂，根据 R 取代基的立体体积，选择性地促进异氰酸酯 (RNCO) 的氢化/三聚化。

  DOI：

  10.1039/c3cc45167d

文献信息

• Cobalt(II)-Catalyzed Isocyanide Insertion Reaction with Amines under Ultrasonic Conditions: A Divergent Synthesis of Ureas, Thioureas and Azaheterocycles
  作者：Tong-Hao Zhu、Xiao-Ping Xu、Jia-Jia Cao、Tian-Qi Wei、Shun-Yi Wang、Shun-Jun Ji

  DOI：10.1002/adsc.201300745

  日期：2014.2.10

  AbstractCobalt(II) acetylacetonate‐catalyzed isocyanide insertion reactions with amines utilizing tert‐butyl hydroperoxide (TBHP) as an oxidant under ultrasound conditions have been developed, which lead to the synthesis of ureas, thioureas, as well as 2‐aminobenzimidazoles, 2‐aminobenzothiazoles, and 2‐aminobenzoxazoles under the general reaction conditions in up to 96% yields, respectively. The intermediate amino methylidyneaminiums, initiated by cobalt(II) acetylacetonate‐catalyzed reactions of isocyanides with amines, could be easily trapped by different nucleophiles such as water, sulfur, and intramolecular nucleophilic functional groups. This method provides a simple, general and practical protocol for the divergent synthesis of ureas, thioureas and azaheterocycles.magnified image
• Developing catalytic applications of cooperative bimetallics: competitive hydroamination/trimerization reactions of isocyanates catalysed by sodium magnesiates
  作者：Alberto Hernán-Gómez、Tyne D. Bradley、Alan R. Kennedy、Zoe Livingstone、Stuart D. Robertson、Eva Hevia

  DOI：10.1039/c3cc45167d

  日期：——

  Mixed-metal reagents [NaMg(CH2SiMe3)3] (1) and [(THF)NaMg(NPh2)3(THF)] [3-(THF)2] can act as precatalysts to selectively promote the hydroamination/trimerization of isocyanates (RNCO) depending on the steric bulk of the R substituent.

  混合金属试剂[NaMg(CH2SiMe3)3] (1) 和[(THF)NaMg(NPh2)3(THF)] [3-(THF)2]可作为前催化剂，根据 R 取代基的立体体积，选择性地促进异氰酸酯 (RNCO) 的氢化/三聚化。