2-{[(5-氯-2-吡啶)氨基]-亚甲基}丙二酸二乙酯 | 16867-57-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-{[(5-氯-2-吡啶)氨基]-亚甲基}丙二酸二乙酯
• 中文别名: 2-{[（（5-氯-2-吡啶基）氨基]-亚甲基}丙二酸二乙酯
• 英文名称: 5-Chlor-pyridyl-(2)-aminomethylen-malonsaeure-diethylester
• 英文别名: Diethyl 2-(((5-chloropyridin-2-yl)amino)methylene)malonate；diethyl 2-[[(5-chloropyridin-2-yl)amino]methylidene]propanedioate
• CAS: 16867-57-5
• 化学式: C₁₃H₁₅ClN₂O₄
• mdl: MFCD00487269
• 分子量: 298.726
• InChiKey: RTRWZEILYDFBNP-UHFFFAOYSA-N

物化性质

• 熔点：
  135-136°
• 沸点：
  368.6±42.0 °C(Predicted)
• 密度：
  1.298±0.06 g/cm3(Predicted)
• 溶解度：
  1.2 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  77.5
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  2-{[(5-氯-2-吡啶)氨基]-亚甲基}丙二酸二乙酯 在 盐酸 作用下， 以 二苯醚 为溶剂， 反应 14.0h， 生成 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
  参考文献：
  名称：

  Pyrido[1,2-a]pyrimidin-4-ones as antiplasmodial falcipain-2 inhibitors

  摘要：

  Plasmodium falciparum cysteine protease falcipain-2 (FP-2) is a promising target for antimalarial chemotherapy and inhibition of this protease affects the growth of parasite adversely. A series of pyrido[1,2-a]pyrimidin-4-ones were synthesized and evaluated for their in vitro FP-2 inhibitory potential. Compounds (14,17) showed excellent FP-2 inhibition and can serve as lead compounds for further development of potent FP-2 inhibitors as potential antimalarial drugs. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.008
• 作为产物：
  描述：

  2-氨基-5-氯吡啶 、 乙氧基甲叉丙二酸二乙酯 反应 2.0h， 以42.9%的产率得到2-{[(5-氯-2-吡啶)氨基]-亚甲基}丙二酸二乙酯
  参考文献：
  名称：

  Pyrido[1,2-a]pyrimidin-4-ones as antiplasmodial falcipain-2 inhibitors

  摘要：

  Plasmodium falciparum cysteine protease falcipain-2 (FP-2) is a promising target for antimalarial chemotherapy and inhibition of this protease affects the growth of parasite adversely. A series of pyrido[1,2-a]pyrimidin-4-ones were synthesized and evaluated for their in vitro FP-2 inhibitory potential. Compounds (14,17) showed excellent FP-2 inhibition and can serve as lead compounds for further development of potent FP-2 inhibitors as potential antimalarial drugs. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.008

文献信息

• Lappin, Journal of Chemical Education, 1951, vol. 28, p. 126
  作者：Lappin

  DOI：——

  日期：——
• Cyclization of 2-Aminopyridine Derivatives. I. Substituted Ethyl 2-Pyridylaminomethylenemalonates^1,2
  作者：Gerald R. Lappin

  DOI：10.1021/ja01190a038

  日期：1948.10
• Pyrido[1,2-a]pyrimidin-4-ones as antiplasmodial falcipain-2 inhibitors
  作者：U.R. Mane、H. Li、J. Huang、R.C. Gupta、S.S. Nadkarni、R. Giridhar、P.P. Naik、M.R. Yadav

  DOI：10.1016/j.bmc.2012.09.008

  日期：2012.11

  Plasmodium falciparum cysteine protease falcipain-2 (FP-2) is a promising target for antimalarial chemotherapy and inhibition of this protease affects the growth of parasite adversely. A series of pyrido[1,2-a]pyrimidin-4-ones were synthesized and evaluated for their in vitro FP-2 inhibitory potential. Compounds (14,17) showed excellent FP-2 inhibition and can serve as lead compounds for further development of potent FP-2 inhibitors as potential antimalarial drugs. (C) 2012 Elsevier Ltd. All rights reserved.