2-chloro-N-(3-chloropropyl)phenylamines | 1211459-15-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-chloro-N-(3-chloropropyl)phenylamines
• 英文别名: 2-chloro-N-(3-chloropropyl)aniline
• CAS: 1211459-15-2
• 化学式: C₉H₁₁Cl₂N
• 分子量: 204.099
• InChiKey: JQRMKDAENKEZOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-(1H-indol-2-yl)phenol 、 2-chloro-N-(3-chloropropyl)phenylamines 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.0h， 以59.55%的产率得到N-[3-{2-(1H-indol-2-yl)phenoxy}propyl]-2-chlorophenylamine
  参考文献：
  名称：

  Synthesis, docking and pharmacological evaluation of novel indole based potential atypical antipsychotics

  摘要：

  A series of substituted indole derivatives have been synthesized and the target compounds evaluated for atypical antipsychotic activity in apomorphine induced mesh climbing and stereotypy assays in mice. The compounds 11 and 12 have emerged as important lead compounds showing potential atypical antipsychotic profile. In silico (docking studies) have been carried out to postulate a hypothetical binding model for the target compounds with respect to the dopaminergic D-2 and 5-HT2A receptors. Theoretical ADME profiling of the compounds based on selected physicochemical parameters has suggested an excellent compliance with Lipinski's rules. The potential of these compounds to penetrate the blood brain barrier (log BB) was computed through an online software program and the values obtained for the compounds suggest good potential for brain permeation. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.09.020
• 作为产物：
  描述：

  1-溴-3-氯丙烷 、 邻氯苯胺 在 potassium carbonate 作用下， 以 丁酮 为溶剂， 反应 8.0h， 以77.6%的产率得到2-chloro-N-(3-chloropropyl)phenylamines
  参考文献：
  名称：

  Synthesis, docking and pharmacological evaluation of novel indole based potential atypical antipsychotics

  摘要：

  A series of substituted indole derivatives have been synthesized and the target compounds evaluated for atypical antipsychotic activity in apomorphine induced mesh climbing and stereotypy assays in mice. The compounds 11 and 12 have emerged as important lead compounds showing potential atypical antipsychotic profile. In silico (docking studies) have been carried out to postulate a hypothetical binding model for the target compounds with respect to the dopaminergic D-2 and 5-HT2A receptors. Theoretical ADME profiling of the compounds based on selected physicochemical parameters has suggested an excellent compliance with Lipinski's rules. The potential of these compounds to penetrate the blood brain barrier (log BB) was computed through an online software program and the values obtained for the compounds suggest good potential for brain permeation. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.09.020

文献信息

• Substituierte Tetrahydropyrimidinonderivate, Verfahren zu ihrer Herstellung und Herbizide, die diese Derivate als Wirkstoffe enthalten
  申请人：NIHON TOKUSHU NOYAKU SEIZO K.K.

  公开号：EP0058868A1

  公开（公告）日：1982-09-01

  Die Erfindung betrifft neue substituierte Tetrahydropyrimidinon-Derivate der allgemeinen Formel worin die Gruppen Ar gleich oder verschieden sein können und jeweils die in der Beschreibung angegebene Bedeutung besitzen, mehrere Verfahren zu ihrer Herstellung und ihre Verwendung als Herbizide.

  本发明涉及通式中的新的取代的四氢嘧啶酮衍生物，通式中的基团 Ar 可以相同或不同，各自具有描述中给出的含义，本发明还涉及其制备的几种工艺及其作为除草剂的用途。
• US4402731A
  申请人：——

  公开号：US4402731A

  公开（公告）日：1983-09-06
• Synthesis, docking and pharmacological evaluation of novel indole based potential atypical antipsychotics
  作者：Alka Bali、Umesh Sen、Tania Peshin

  DOI：10.1016/j.ejmech.2013.09.020

  日期：2014.3

  A series of substituted indole derivatives have been synthesized and the target compounds evaluated for atypical antipsychotic activity in apomorphine induced mesh climbing and stereotypy assays in mice. The compounds 11 and 12 have emerged as important lead compounds showing potential atypical antipsychotic profile. In silico (docking studies) have been carried out to postulate a hypothetical binding model for the target compounds with respect to the dopaminergic D-2 and 5-HT2A receptors. Theoretical ADME profiling of the compounds based on selected physicochemical parameters has suggested an excellent compliance with Lipinski's rules. The potential of these compounds to penetrate the blood brain barrier (log BB) was computed through an online software program and the values obtained for the compounds suggest good potential for brain permeation. (C) 2013 Elsevier Masson SAS. All rights reserved.