benzyl 7-butyl-3-(diethoxyphosphoryl)-5-phenyl-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate | 1452510-64-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: benzyl 7-butyl-3-(diethoxyphosphoryl)-5-phenyl-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
• CAS: 1452510-64-3
• 化学式: C₃₂H₃₇F₃NO₅P
• 分子量: 603.618
• InChiKey: ANOYGMZOWTYVIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.92
• 重原子数：
  42.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  65.07
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  benzyl 7-butyl-3-(diethoxyphosphoryl)-5-phenyl-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate 在 三甲基溴硅烷 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 75.33h， 生成 7-butyl-5-phenyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl-phosphonatehydrobromide
  参考文献：
  名称：

  Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes

  摘要：

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.

  DOI：

  10.1055/s-0033-1339173
• 作为产物：
  描述：

  benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoro-5-phenylpent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate 、 1-己炔 在 RuCl2(1,3-dimesityl-imidazolidin-2-yl)(PCy3)(=CHPh) 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 benzyl 7-butyl-3-(diethoxyphosphoryl)-5-phenyl-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate 、 benzyl 6-butyl-3-(diethoxyphosphoryl)-5-phenyl-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
  参考文献：
  名称：

  Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes

  摘要：

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.

  DOI：

  10.1055/s-0033-1339173