3-ethoxycarbonyl-4-(2-thienyl)carbonyl-5-trifluoromethylisoxazole | 144951-11-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 3-ethoxycarbonyl-4-(2-thienyl)carbonyl-5-trifluoromethylisoxazole
• 英文别名: Ethyl 4-(thiophene-2-carbonyl)-5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
• CAS: 144951-11-1
• 化学式: C₁₂H₈F₃NO₄S
• 分子量: 319.261
• InChiKey: XRHAVMXIWCROJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  97.6
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  ethyl chlorooximidoacetate 、 2-噻吩甲酰三氟丙酮 在 三乙胺 作用下， 以 苯 为溶剂， 反应 36.0h， 以86%的产率得到3-ethoxycarbonyl-4-(2-thienyl)carbonyl-5-trifluoromethylisoxazole
  参考文献：
  名称：

  An efficient entry to perfluoroalkyl substituted azoles starting from β-perfluoroalkyl-β-dicarbonyl compounds

  摘要：

  5-Perfluoroalkylpyrazoles 6, 5-perfluoroalkylisoxazoles 11, and 4-perfluoroacylisoxazoles 13 are obtained in high chemical yields and complete site and regioselectivity through the reaction of beta-perfluoroalkyl-beta-dicarbonyls 2 with hydrazonyl halides 1 and halooximes 8 in the presence of bases.

  DOI：

  10.1016/s0040-4020(01)85356-4

文献信息

• Bravo, Pierfrancesco; Diliddo, Dario; Resnati, Giuseppe, Heterocycles, 1992, vol. 34, # 9, p. 1703 - 1706
  作者：Bravo, Pierfrancesco、Diliddo, Dario、Resnati, Giuseppe

  DOI：——

  日期：——
• An efficient entry to perfluoroalkyl substituted azoles starting from β-perfluoroalkyl-β-dicarbonyl compounds
  作者：Pierfrancesco Bravo、Dario Diliddo、Giuseppe Resnati

  DOI：10.1016/s0040-4020(01)85356-4

  日期：1994.1

  5-Perfluoroalkylpyrazoles 6, 5-perfluoroalkylisoxazoles 11, and 4-perfluoroacylisoxazoles 13 are obtained in high chemical yields and complete site and regioselectivity through the reaction of beta-perfluoroalkyl-beta-dicarbonyls 2 with hydrazonyl halides 1 and halooximes 8 in the presence of bases.