ethyl 1-methyl-5-trifluoromethyl-1,2,3-triazole-4-carboxylate | 942060-36-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 1-methyl-5-trifluoromethyl-1,2,3-triazole-4-carboxylate
• 英文别名: 1-methyl-5-trifluoromethyl-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester；Ethyl 1-methyl-5-(trifluoromethyl)triazole-4-carboxylate
• CAS: 942060-36-8
• 化学式: C₇H₈F₃N₃O₂
• 分子量: 223.155
• InChiKey: RFYNDYTYWHUXRG-UHFFFAOYSA-N

物化性质

• 沸点：
  286.0±50.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  ethyl 1-methyl-5-trifluoromethyl-1,2,3-triazole-4-carboxylate 在 lithium hydroxide monohydrate 作用下， 以 四氢呋喃 、 水 为溶剂， 以75%的产率得到1-methyl-5-trifluoromethyl-1,2,3-triazole-4-carboxylic acid
  参考文献：
  名称：

  采用重氮转移反应制备 1-烷基-5-三氟甲基-1,2,3-三唑-4-羧酸的便捷途径

  摘要：

  3-(烷基氨基)-4,4,4-三氟丁-2-烯酸乙酯在1,8-二氮杂双环[5.4.0]十一碳-7-烯(DBU)存在下与甲磺酰叠氮化物反应得到乙基1-烷基-5-三氟甲基-1,2,3-三唑-4-羧酸盐产率良好。酯基的进一步水解得到多克规模的标题化合物。

  DOI：

  10.1002/ejoc.201300030
• 作为产物：
  描述：

  3-甲基氨基-4,4,4-三氟丁烯酸乙酯 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 甲烷磺酰基叠氮化物 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以84%的产率得到ethyl 1-methyl-5-trifluoromethyl-1,2,3-triazole-4-carboxylate
  参考文献：
  名称：

  采用重氮转移反应制备 1-烷基-5-三氟甲基-1,2,3-三唑-4-羧酸的便捷途径

  摘要：

  3-(烷基氨基)-4,4,4-三氟丁-2-烯酸乙酯在1,8-二氮杂双环[5.4.0]十一碳-7-烯(DBU)存在下与甲磺酰叠氮化物反应得到乙基1-烷基-5-三氟甲基-1,2,3-三唑-4-羧酸盐产率良好。酯基的进一步水解得到多克规模的标题化合物。

  DOI：

  10.1002/ejoc.201300030

文献信息

• HERBICIDAL ISOXAZOLINE COMPOUNDS
  申请人：Boehmer Jutta Elisabeth

  公开号：US20100004128A1

  公开（公告）日：2010-01-07

  Novel compounds of formula (I): wherein R 1 , R 2 , R 3 , R 4 , m, R 5 , R 6 , n and Y are as defined in claim 1 ; or N-oxides, salts and optical isomers thereof. Furthermore, the present invention relates to processes for preparing compounds of formula (I), to herbicidal compositions comprising them and to methods of using them to control plants or to inhibit plant growth.

  公式（I）的新化合物：其中R1，R2，R3，R4，m，R5，R6，n和Y如权利要求1中所定义; 或其N-氧化物，盐和光学异构体。此外，本发明还涉及制备公式（I）化合物的过程，包含它们的除草剂组合物以及使用它们控制植物或抑制植物生长的方法。
• WO2007/71900
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2007/96576
  申请人：——

  公开号：——

  公开（公告）日：——
• Glycorandomization and Production of Novel Vancomycin Analogs
  申请人：Thorson Jon

  公开号：US20080268504A1

  公开（公告）日：2008-10-30

  The present invention provides combinatorial methods for rapidly generating a diverse library of glycorandomized structures, comprising incubating one or more aglycons and a pool of NDP-sugars in the presence of a glycosyltransferase. The glycosyltransferase may be one that is associated with or involved in production of natural secondary metabolites, or one which is putatively associated with or involved in production of natural secondary metabolites. The glycosyltransferase may show significant flexibility with respect to its NDP-sugar donors and/or its aglycons. NDP-sugar donors may be commercially available, or may be produced by utilizing mutant or wild type nucleotidyltransferases significant flexibility with respect to their substrates.
• Glycorandomization and Production of Novel Novobiocin Analogs
  申请人：Thorson Jon

  公开号：US20120264924A1

  公开（公告）日：2012-10-18

  The present invention provides glycorandomized structures and combinatorial methods for rapidly generating a diverse library of glycorandomized structures, comprising incubating one or more aglycons and a pool of NDP-sugars in the presence of a glycosyltransferase. The glycosyltransferase may be one that is associated with or involved in production of natural secondary metabolites, or one which is putatively associated with or involved in production of natural secondary metabolites. The glycosyltransferase may show significant flexibility with respect to its NDP-sugar donors and/or its aglycons. NDP-sugar donors may be commercially available, or may be produced by utilizing mutant or wild type nucleotidyltransferases significant flexibility with respect to their substrates.