3-Chlorocarbonyl-3-methyl-butyric acid allyl ester | 414861-12-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-Chlorocarbonyl-3-methyl-butyric acid allyl ester
• 英文别名: Prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate；prop-2-enyl 4-chloro-3,3-dimethyl-4-oxobutanoate
• CAS: 414861-12-4
• 化学式: C₉H₁₃ClO₃
• 分子量: 204.653
• InChiKey: IDASQPFLCYMAAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Chlorocarbonyl-3-methyl-butyric acid allyl ester 在 吗啉 、 4-二甲氨基吡啶 、 四(三苯基膦)钯 作用下， 以 二氯甲烷 为溶剂， 生成 2,2-Dimethyl-succinic acid 1-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethyl-propionyloxy)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-3a-ylmethyl] ester
  参考文献：
  名称：

  3,28-Di-O-(dimethylsuccinyl)-betulin isomers as anti-HIV agents1

  摘要：

  Four isomers of 3,28-di-O-(dimethylsuccinyl)-betulin were prepared and evaluated for anti-HIV activity against HIV-1 replication in H9 lymphocyte cells. 3-O-(3', 3'-Dimethylsuccinyl)-28-O-(2", 2"-dimethylsuccinyl)-betulin (11) was the most potent anti-HIV compound with an EC50 value of 0.00087 muM and a TI value of 42,400. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00635-1
• 作为产物：
  描述：

  2,2-二甲基琥珀酸 在 吡啶 、 草酰氯 作用下， 以 苯 为溶剂， 生成 3-Chlorocarbonyl-3-methyl-butyric acid allyl ester
  参考文献：
  名称：

  3,28-Di-O-(dimethylsuccinyl)-betulin isomers as anti-HIV agents1

  摘要：

  Four isomers of 3,28-di-O-(dimethylsuccinyl)-betulin were prepared and evaluated for anti-HIV activity against HIV-1 replication in H9 lymphocyte cells. 3-O-(3', 3'-Dimethylsuccinyl)-28-O-(2", 2"-dimethylsuccinyl)-betulin (11) was the most potent anti-HIV compound with an EC50 value of 0.00087 muM and a TI value of 42,400. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00635-1