5-Hydroxy-7-iodo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylic acid ethyl ester | 268568-13-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 5-Hydroxy-7-iodo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-hydroxy-7-iodo-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
• CAS: 268568-13-4
• 化学式: C₁₃H₁₂INO₄
• 分子量: 373.147
• InChiKey: KKPNRZFQIZTBOX-UHFFFAOYSA-N

物化性质

• 沸点：
  537.1±50.0 °C(predicted)
• 密度：
  1.785±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-Hydroxy-7-iodo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylic acid ethyl ester 在 溶剂黄146 、 二甲基亚砜 作用下， 反应 5.0h， 生成 2-iodo,9-trifluoromethyl-7,12-dihydro-indolo[3,2-d][1]benzazepin-6(5H)-one
  参考文献：
  名称：

  2-Substituted paullones: CDK1/cyclin B-inhibiting property and in vitro antiproliferative activity

  摘要：

  9-Trifluoromethyl-paullones with a carbon chain in the 2-position were synthesized by palladium-catalyzed coupling reactions of a 2-iodoprecursor with terminal alkenes or alkynes, respectively. The introduction of a 2-cyanoethyl substituent led to a significant enhancement of CDK1/cyclin B inhibiting property and in vitro antiproliferative activity. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00048-2
• 作为产物：
  描述：

  Ethyl 2-[(4-ethoxy-4-oxobutanoyl)amino]-5-iodobenzoate 在 potassium hydride 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 3.0h， 生成 5-Hydroxy-7-iodo-2-oxo-2,3-dihydro-1H-benzo[b]azepine-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  2-Substituted paullones: CDK1/cyclin B-inhibiting property and in vitro antiproliferative activity

  摘要：

  9-Trifluoromethyl-paullones with a carbon chain in the 2-position were synthesized by palladium-catalyzed coupling reactions of a 2-iodoprecursor with terminal alkenes or alkynes, respectively. The introduction of a 2-cyanoethyl substituent led to a significant enhancement of CDK1/cyclin B inhibiting property and in vitro antiproliferative activity. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00048-2