2-[(1,1-dimethylethyl)amino]-4-(trifluoromethyl)-5-oxazolecarboxylic acid | 135026-33-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[(1,1-dimethylethyl)amino]-4-(trifluoromethyl)-5-oxazolecarboxylic acid
• 英文别名: 2-(Tert-butylamino)-4-trifluoromethyl-5-oxazolecarboxylic acid；2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
• CAS: 135026-33-4
• 化学式: C₉H₁₁F₃N₂O₃
• 分子量: 252.193
• InChiKey: WYHXMBJJIBHMTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  75.4
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-[(1,1-dimethylethyl)amino]-4-(trifluoromethyl)-5-oxazolecarboxylic acid 、 2-溴溴苄 在 potassium carbonate 作用下， 以 N-甲基乙酰胺 、 正己烷 、 水 为溶剂， 生成 2-Bromobenzyl 2-[(1,1-dimethylethyl)amino]-4-(trifluoromethyl)-5-oxazolecarboxylate
  参考文献：
  名称：

  2-amino-4,5-disubstituted-oxazole/thiazole compounds as herbicide

  摘要：

  2-氨基-4,5-二取代-噁唑/噻唑化合物以及对硫代氨基甲酸酯、三嗪和乙酰胺类除草剂的解毒剂。这些解毒剂化合物特别有效于安全地使用乙酰胺类除草剂来控制高粱中的禾草杂草和玉米中的阔叶杂草。

  公开号：

  US05000775A1
• 作为产物：
  描述：

  ethyl 2-[(1,1-dimethylethyl)amino]-4-trifluoromethyl-5-oxazolecarboxylate 在 盐酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 2-[(1,1-dimethylethyl)amino]-4-(trifluoromethyl)-5-oxazolecarboxylic acid
  参考文献：
  名称：

  2-amino-4,5-disubstituted-oxazole/thiazole compounds as herbicide

  摘要：

  2-氨基-4,5-二取代-噁唑/噻唑化合物以及对硫代氨基甲酸酯、三嗪和乙酰胺类除草剂的解毒剂。这些解毒剂化合物特别有效于安全地使用乙酰胺类除草剂来控制高粱中的禾草杂草和玉米中的阔叶杂草。

  公开号：

  US05000775A1

文献信息

• Utility of Complementary Molecular Reactivity and Molecular Recognition (CMR/R) Technology and Polymer-Supported Reagents in the Solution-Phase Synthesis of Heterocyclic Carboxamides
  作者：John J. Parlow、Deborah A. Mischke、Scott S. Woodard

  DOI：10.1021/jo970571i

  日期：1997.8.1

  The use of our recently reported chemical library purification strategy in the development of a herbicidal lead, N-(3-benzoylphenyl)-3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carboxamide (3), is described. The approach applying fundamental properties of complementary molecular reactivity and molecular recognition (CMR/R) as the basis for a general purification strategy was utilized. Polymeric reagents were used in the synthesis to generate reactive species involved in product formation, and complementary molecular reactivity/molecular recognition polymer 8 (CMR/R polymer 8) was used in the solution-phase syntheses of building blocks, primary libraries, and lead refinement libraries. An extension of the CMR/R methodology was applied, utilizing a sequestration enabling reagent (SER), transforming a reactant into an electrophilic species sequestrable by CMR/R polymer 8. This library purification strategy enabled rapid lead generation and lead refinement to afford herbicide 27o. The CMR/R solid-phase purification technique enabled a simple, general, and powerful protocol, eliminating the usual tedious and time-consuming methods required for solution-phase product purification. The result was the synthesis of hundreds of compounds, prepared in a relatively short time, leading to a compound with a 4-fold improvement in herbicidal activity over the initial lead.
• US5000775A
  申请人：——

  公开号：US5000775A

  公开（公告）日：1991-03-19