N-(1,2,2,2-tetrachloroethyl)-2-chlorobenzamide | 35530-49-5

• 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: N-(1,2,2,2-tetrachloroethyl)-2-chlorobenzamide
• 英文别名: N-[(1,2,2,2-tetrachloro)-ethyl]-o-chlorobenzamide；2-chloro-N-(1,2,2,2-tetrachloroethyl)benzamide
• CAS: 35530-49-5
• 化学式: C₉H₆Cl₅NO
• 分子量: 321.418
• InChiKey: WIMNRPIIQQXQLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-(1,2,2,2-tetrachloroethyl)-2-chlorobenzamide 在 三氯化铝 、 三乙胺 、 对苯二酚 作用下， 以 苯 为溶剂， 反应 4.0h， 生成 (2-Chloro-phenyl)-(3-trichloromethyl-2-aza-bicyclo[2.2.1]hept-5-en-2-yl)-methanone
  参考文献：
  名称：

  Kasper, Franz; Boettger, Holger, Zeitschrift fur Chemie, 1987, vol. 27, # 2, p. 70 - 71

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯苯甲酰胺 在 五氯化磷 作用下， 以 氯仿 为溶剂， 反应 0.5h， 生成 N-(1,2,2,2-tetrachloroethyl)-2-chlorobenzamide
  参考文献：
  名称：

  N-（2,2-二氯乙烯基）酰胺的电化学生成

  摘要：

  已经建立了一种方便的合成N-（2,2-二氯乙烯基）酰胺的方法。用五氯化磷处理氯乙酰胺可提供高产率的N-（1,2,2,2-四氯乙基）酰胺，其电化学还原反应可标题化合物以公平至定量的产率获得。与以前报道的程序相比，这种方法具有更高的效率和多功能性。

  DOI：

  10.1016/s0040-4020(01)00434-3

文献信息

• Dichloroacetamide and trichloroacetamide derivatives which are antidotes
  申请人：PCUK Produits Chimiques Ugine Kuhlmann

  公开号：US04330323A1

  公开（公告）日：1982-05-18

  The compounds of the formula: ##STR1## in which R.sub.1 represents a dichloromethyl or trichloromethyl group, X.sub.1 represents a chlorine or fluorine atom, X.sub.2 represents a chlorine or fluorine atom, X.sub.3 represents a hydrogen, chlorine or fluorine atom, R.sub.2 represents an amino group NH.sub.2 or a ##STR2## group, in which R.sub.3 represents a hydrogen atom or an alkyl, haloalkyl, alkenyl, haloalkenyl, arylalkyl, arylhaloalkyl, cycloalkyl, halocycloalkyl, alkoxyalkyl, haloalkoxyalkyl or aryl group, this latter being unsubstituted or substituted by one or two halogen atoms or by an alkyl, alkoxy, nitro or haloalkyl group are antidotes against herbicides.

  式为：##STR1##的化合物，其中R.sub.1代表二氯甲基或三氯甲基基团，X.sub.1代表氯或氟原子，X.sub.2代表氯或氟原子，X.sub.3代表氢、氯或氟原子，R.sub.2代表氨基NH.sub.2或##STR2##基团，其中R.sub.3代表氢原子或烷基、卤代烷基、烯基、卤代烯基、芳基烷基、芳基卤代烷基、环烷基、卤代环烷基、烷氧基烷基、卤代烷氧基烷基或芳基基团，后者未取代或被一个或两个卤素原子或烷基、烷氧、硝基或卤代烷基基团取代，是除草剂的解毒剂。
• In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate <i>Acinetobacter baumannii</i>
  作者：Maria M. Trush、Vasyl Kovalishyn、Diana Hodyna、Olexandr V. Golovchenko、Svitlana Chumachenko、Igor V. Tetko、Volodymyr S. Brovarets、Larysa Metelytsia

  DOI：10.1111/cbdd.13678

  日期：2020.6

  AbstractQSAR analysis of a set of previously synthesized phosphonium ionic liquids (PILs) tested against Gram‐negative multidrug‐resistant clinical isolate Acinetobacter baumannii was done using the Online Chemical Modeling Environment (OCHEM). To overcome the problem of overfitting due to descriptor selection, fivefold cross‐validation with variable selection in each step of the model development was applied. The predictive ability of the classification models was tested by cross‐validation, giving balanced accuracies (BA) of 76%–82%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 83%–89%). The models were applied to screen a virtual chemical library with expected activity of compounds against MDR Acinetobacter baumannii. The eighteen most promising compounds were identified, synthesized, and tested. Biological testing of compounds was performed using the disk diffusion method in Mueller‐Hinton agar. All tested molecules demonstrated high anti‐A. baumannii activity and different toxicity levels. The developed classification SAR models are freely available online at http://ochem.eu/article/113921 and could be used by scientists for design of new more effective antibiotics.
• US4330323A
  申请人：——

  公开号：US4330323A

  公开（公告）日：1982-05-18