3-tert-butyl-2-phenyl-4-carboxylic acid ethyl ester-isoquinolin-1(2H)-one | 1073487-04-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 3-tert-butyl-2-phenyl-4-carboxylic acid ethyl ester-isoquinolin-1(2H)-one
• 英文别名: Ethyl 3-tert-butyl-1-oxo-2-phenylisoquinoline-4-carboxylate；ethyl 3-tert-butyl-1-oxo-2-phenylisoquinoline-4-carboxylate
• CAS: 1073487-04-3
• 化学式: C₂₂H₂₃NO₃
• 分子量: 349.43
• InChiKey: CPZPDKBDQUOXFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  一氧化碳 、 diethyl (2-iodophenyl)malonate 、 N-phenyl-2,2-dimethylpropanimidoyl chloride 在 palladium diacetate 、 三(2,6-二甲氧基苯基)磷 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 120.0 ℃ 、2.76 MPa 条件下， 反应 48.0h， 以65%的产率得到3-tert-butyl-2-phenyl-4-carboxylic acid ethyl ester-isoquinolin-1(2H)-one
  参考文献：
  名称：

  Palladium-Catalyzed Carbonylation−Decarboxylation of Diethyl(2-iodoaryl)malonates with Imidoyl Chlorides: An Efficient Route to Substituted Isoquinolin-1(2H)-ones

  摘要：

  A wide variety of substituted isoquinolin-1(2H)-ones were synthesized in reasonable to good yields by the palladium-catalyzed cyclization of diethyl(2-iodoaryl)malonates with imidoyl chlorides and carbon monoxide in tetrahydrofuran. A palladium-catalyzed carbonylation-decarboxylation process may be involved in the one-step synthesis of the isoquinolin-1(2H)-ones.

  DOI：

  10.1021/ol801991m

文献信息

• Palladium-Catalyzed Carbonylation−Decarboxylation of Diethyl(2-iodoaryl)malonates with Imidoyl Chlorides: An Efficient Route to Substituted Isoquinolin-1(2<i>H</i>)-ones
  作者：Zhaoyan Zheng、Howard Alper

  DOI：10.1021/ol801991m

  日期：2008.11.6

  A wide variety of substituted isoquinolin-1(2H)-ones were synthesized in reasonable to good yields by the palladium-catalyzed cyclization of diethyl(2-iodoaryl)malonates with imidoyl chlorides and carbon monoxide in tetrahydrofuran. A palladium-catalyzed carbonylation-decarboxylation process may be involved in the one-step synthesis of the isoquinolin-1(2H)-ones.