Ethoxycarbonylessigsaeure-(2-nitro-4-methyl-anilid) | 92959-79-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Ethoxycarbonylessigsaeure-(2-nitro-4-methyl-anilid)
• 英文别名: Malonsaeure-ethylester-(2-nitro-4-methyl-anilid)；N-(4-methyl-2-nitrophenyl)malonamic acid ethyl ester；Ethyl 3-(4-methyl-2-nitroanilino)-3-oxopropanoate
• CAS: 92959-79-0
• 化学式: C₁₂H₁₄N₂O₅
• 分子量: 266.254
• InChiKey: UKWGWVRAPCTBOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  氯甲酰乙酸乙酯 、 4-甲基-2-硝基苯胺 在 三乙胺 作用下， 以 丙酮 为溶剂， 反应 4.0h， 生成 Ethoxycarbonylessigsaeure-(2-nitro-4-methyl-anilid)
  参考文献：
  名称：

  Ethyl malonate amides: A diketo acid offspring fragment for HIV integrase inhibition

  摘要：

  While searching for new HIV integrase inhibitors we discovered that some ethyl malonate amides (EMA) are active against this enzyme. Surprisingly, the main function can only very rarely be found among the reported drug candidates. We synthesised a series of compounds in order to establish and analyse the structure-activity relationship. The similarity to the important classes of HIV integrase inhibitors as well as the synthetic availability of the different targets including this pharmacophore makes EMA compounds an interesting object of investigations. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.06.054

文献信息

• Fusco,R.; Rossi,S., Gazzetta Chimica Italiana, 1964, vol. 94, p. 3 - 30
  作者：Fusco,R.、Rossi,S.

  DOI：——

  日期：——
• Ethyl malonate amides: A diketo acid offspring fragment for HIV integrase inhibition
  作者：Katarzyna Serafin、Pawel Mazur、Andrzej Bak、Elodie Laine、Luba Tchertanov、Jean-François Mouscadet、Jaroslaw Polanski

  DOI：10.1016/j.bmc.2011.06.054

  日期：2011.8

  While searching for new HIV integrase inhibitors we discovered that some ethyl malonate amides (EMA) are active against this enzyme. Surprisingly, the main function can only very rarely be found among the reported drug candidates. We synthesised a series of compounds in order to establish and analyse the structure-activity relationship. The similarity to the important classes of HIV integrase inhibitors as well as the synthetic availability of the different targets including this pharmacophore makes EMA compounds an interesting object of investigations. (C) 2011 Elsevier Ltd. All rights reserved.