2-(3,5-二氯苯基氨基羰基)乙酸乙酯 | 72324-45-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(3,5-二氯苯基氨基羰基)乙酸乙酯
• 英文名称: ethyl 2-(3,5-dichlorophenylaminocarbonyl)acetate
• 英文别名: ethyl 3-(3,5-dichloroanilino)-3-oxopropanoate
• CAS: 72324-45-9
• 化学式: C₁₁H₁₁Cl₂NO₃
• 分子量: 276.119
• InChiKey: UZUJVOXDFWXBTB-UHFFFAOYSA-N

物化性质

• 沸点：
  429.9±45.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3,5-二氯苯基氨基羰基)乙酸乙酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 N-(3,5-dichlorophenyl)-3-hydrazinyl-3-oxo-propanamide
  参考文献：
  名称：

  Design, synthesis and molecular docking of substituted 3-hydrazinyl-3-oxo-propanamides as anti-tubercular agents

  摘要：

  Based on the anti-mycobacterial activity of various acid hydrazides, a series of substituted 3-hydrazinyl-3-oxo-propanamides has been designed. The target compounds have been synthesized from diethylmalonate using substituted amines and hydrazine hydrate in ethanol. Computational studies and anti-tubercular activity screenings were undertaken to test their inhibitory effect on protein kinase PknB from Mycobacterium tuberculosis. Binding poses of the compounds were energetically favorable and showed good interactions with active site residues. Designed molecules obey the Lipinski's rule of 5 and gave moderate to good drug likeness score. Among the sixteen compounds (1-16) taken for in silico and in vitro studies, 3 compounds (11, 12 and 15) have shown good binding energies along with exhibiting good anti-tubercular activity and thus may be considered as a good inhibitors of PknB. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.09.080
• 作为产物：
  描述：

  3,5-二氯苯胺 、 丙二酸二乙酯 反应 6.0h， 生成 2-(3,5-二氯苯基氨基羰基)乙酸乙酯
  参考文献：
  名称：

  1,2,3,4-四氢喹啉-2,3,4-三酮3-肟的合成与构效关系：NMDA受体甘氨酸位点的新型高效拮抗剂。

  摘要：

  合成了一系列的1,2,3,4-四氢喹啉-2,3,4-三酮3-肟（QTO），并评估了其对NMDA受体甘氨酸位点的拮抗作用。使用[3H] DCKA结合测定法在大鼠脑膜中和在表达克隆的大鼠NMDA受体1a / 2C亚基的非洲爪蟾卵母细胞中通过电生理学测定甘氨酸位点亲和力。还分析了所选化合物对表达大鼠脑聚-（A）+ RNA的爪蟾卵母细胞中AMPA受体的拮抗作用。通过将2，4-喹啉二醇亚硝化来制备QTO。结构活性研究表明，在5、6和7位上的取代会增加效力，而在8位上的取代会导致效力降低。在评估的衍生工具中，有5,6，7-trichloro-QTO是最有效的拮抗剂，在[3H] DCKA结合试验中，IC50为7 nM，非洲爪蟾卵母细胞中表达的NMDA受体的Kb为1-2 nM。在电生理测定中，5,6,7-Trichloro-QTO对AMPA受体的Kb也为180 nM。将QTO的SAR与1,4-二氢喹喔啉-2

  DOI：

  10.1021/jm960214k

文献信息

• Thiazolopyrimidine derivatives
  申请人：Daiichi Pharmaceutical Co., Ltd.

  公开号：US05599813A1

  公开（公告）日：1997-02-04

  Thiazolopyrimidine derivatives represented by the formula ##STR1## and salts thereof are provided, which are characterized by a carboxamide residue substituted with R.sup.4 and R.sup.5. The derivatives and salts thereof exhibit antiangiogenic activity and are useful for treatment and cure of diseases, the development of which may be related to angiogenesis, including diabetic retinopathy, various chronic inflammation conditions, growth or metastasis of malignant solid tumors, rheumatism and psoriasis.

  本发明提供了由以下式子所表示的噻唑嘧啶衍生物及其盐：##STR1## 其中具有R.sup.4和R.sup.5取代的羧酰胺残基。该衍生物和其盐表现出抗血管生成活性，并可用于治疗和治愈与血管生成有关的疾病，包括糖尿病视网膜病变、各种慢性炎症病症、恶性实体肿瘤的生长或转移、风湿病和牛皮癣。
• US5599813A
  申请人：——

  公开号：US5599813A

  公开（公告）日：1997-02-04
• [EN] HERBICIDAL MALONAMIDES<br/>[FR] MALONAMIDES HERBICIDES
  申请人：[en]BASF SE

  公开号：WO2022112351A1

  公开（公告）日：2022-06-02

  The present invention relates to malonamide compounds of the formula (I) wherein the variables are as defined in the claims and the description, and to compositions comprising these compounds. The invention also relates to the use of said malonamide compounds or the corresponding compositions for controlling unwanted vegetation. Furthermore, the invention relates to methods for controlling unwanted vegetation wherein said malonamide compounds or the corresponding compositions are applied.