3-Chloro-4-cyclopropanecarbonyl-5-oxo-cyclohex-3-enecarboxylic acid ethyl ester | 552838-72-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基酰胺
• 英文名称: 3-Chloro-4-cyclopropanecarbonyl-5-oxo-cyclohex-3-enecarboxylic acid ethyl ester
• CAS: 552838-72-9
• 化学式: C₁₃H₁₅ClO₄
• 分子量: 270.713
• InChiKey: WIAJYIPHWQUSED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.0
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  60.44
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-Chloro-4-cyclopropanecarbonyl-5-oxo-cyclohex-3-enecarboxylic acid ethyl ester 在 氨 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Acylcyclohexanedione derivatives as potential in vivo sequential inhibitors of 4-hydroxyphenylpyruvate dioxygenase and GA20 3β-hydroxylase

  摘要：

  Acylcyclohexanedione derivatives have been designed, synthesized, and evaluated for in vitro inhibition activity against the enzyme 4-hydroxyphenylpyruvate dioxygenase (4-HPPD). The biological data demonstrated that 7 is a potent inhibitor of 4-HPPD with an IC50 value of 40 nM. After metabolism, compound 7 has the potential to become a potent inhibitor of a second enzyme, GA(20) 3beta-hydroxylase. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01071-5
• 作为产物：
  描述：

  丙酮基丁二酸二乙酯 在 potassium cyanide 、 草酰氯 、 sodium ethanolate 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 3-Chloro-4-cyclopropanecarbonyl-5-oxo-cyclohex-3-enecarboxylic acid ethyl ester
  参考文献：
  名称：

  Acylcyclohexanedione derivatives as potential in vivo sequential inhibitors of 4-hydroxyphenylpyruvate dioxygenase and GA20 3β-hydroxylase

  摘要：

  Acylcyclohexanedione derivatives have been designed, synthesized, and evaluated for in vitro inhibition activity against the enzyme 4-hydroxyphenylpyruvate dioxygenase (4-HPPD). The biological data demonstrated that 7 is a potent inhibitor of 4-HPPD with an IC50 value of 40 nM. After metabolism, compound 7 has the potential to become a potent inhibitor of a second enzyme, GA(20) 3beta-hydroxylase. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01071-5