3-氯-2,6-二硝基-N,N-二丙基-4-(三氟甲基)苯胺 | 29091-20-1

• 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: 3-氯-2,6-二硝基-N,N-二丙基-4-(三氟甲基)苯胺
• 英文名称: N,n-dipropyl-3-chloro-2,6-dinitro-4-trifluoromethylaniline
• 英文别名: Benzenamine, 3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-；3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
• CAS: 29091-20-1
• 化学式: C₁₃H₁₅ClF₃N₃O₄
• 分子量: 369.728
• InChiKey: MYVMMXACRYYJJK-UHFFFAOYSA-N

物化性质

• 沸点：
  414.3±45.0 °C(Predicted)
• 密度：
  1.407±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  94.9
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 海关编码：
  2921420090

反应信息

• 作为反应物：
  描述：

  3-氯-2,6-二硝基-N,N-二丙基-4-(三氟甲基)苯胺 在 氨 作用下， 以 1,4-二氧六环 为溶剂， 反应 40.0h， 以0.345 g的产率得到氨基丙氟灵
  参考文献：
  名称：

  Synthesis and evaluation of oryzalin analogs against Toxoplasma gondii

  摘要：

  The synthesis and evaluation of 20 dinitroanilines and related compounds against the obligate intracellular parasite Toxoplasma gondii is reported. Using in vitro cultures of parasites in human fibroblasts, we determined that most of these compounds selectively disrupted Toxoplasma microtubules, and several displayed sub-micromolar potency against the parasite. The most potent compound was N(1),N(1)-dipropyl-2,6-dinitro-4-(trifluoromethyl)-1,3-benzenediamine (18b), which displayed an IC(50) value of 36 nM against intracellular T. gondii. Based on these data and another recent report [Ma, C.; Tran, J.; Gu, F.; Ochoa, R.; Li, C.; Sept, D.; Werbovetz, K.; Morrissette, N. Antimicrob. Agents Chemother. 2010, 54, 1453], an antimitotic structure-activity relationship for dinitroanilines versus Toxoplasma is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.003
• 作为产物：
  描述：

  2,4-二氯-3,5-二硝基三氟甲苯 、 二正丙胺 以 乙醇 为溶剂， 反应 72.0h， 生成 3-氯-2,6-二硝基-N,N-二丙基-4-(三氟甲基)苯胺
  参考文献：
  名称：

  Synthesis and evaluation of oryzalin analogs against Toxoplasma gondii

  摘要：

  The synthesis and evaluation of 20 dinitroanilines and related compounds against the obligate intracellular parasite Toxoplasma gondii is reported. Using in vitro cultures of parasites in human fibroblasts, we determined that most of these compounds selectively disrupted Toxoplasma microtubules, and several displayed sub-micromolar potency against the parasite. The most potent compound was N(1),N(1)-dipropyl-2,6-dinitro-4-(trifluoromethyl)-1,3-benzenediamine (18b), which displayed an IC(50) value of 36 nM against intracellular T. gondii. Based on these data and another recent report [Ma, C.; Tran, J.; Gu, F.; Ochoa, R.; Li, C.; Sept, D.; Werbovetz, K.; Morrissette, N. Antimicrob. Agents Chemother. 2010, 54, 1453], an antimitotic structure-activity relationship for dinitroanilines versus Toxoplasma is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.003

文献信息

• 3-Halo-2,6-dinitro-4-trifluoromethylaniline
  申请人：United States Borax & Chemical Corporation

  公开号：US03966816A1

  公开（公告）日：1976-06-29

  3-Halo-2,6-dinitro-4-trifluoromethylanilines having hydrocarbon substituents on the nitrogen atom. The hydrocarbon substituents can be alkyl, alkenyl, alkynyl or a portion of a heterocyclic group. The compounds are especially useful as intermediates for preparing herbicidal dinitro-1,3-phenylenediamines.

  具有氮原子上的碳氢取代基的3-卤代-2,6-二硝基-4-三氟甲基苯胺。碳氢取代基可以是烷基、烯基、炔基或杂环基的一部分。这些化合物特别适用于制备除草剂二硝基-1,3-苯二胺的中间体。
• 3-Halo-2,6-dinitro-4-trifluoromethylanilines
  申请人：United States Borax & Chemical Corporation

  公开号：US04046758A1

  公开（公告）日：1977-09-06

  3-Halo-2,6-dinitro-4-trifluoromethylanilines having hydrocarbon substituents on the nitrogen atom. The hydrocarbon substituents can be alkyl, alkenyl, alkynyl or a portion of a heterocyclic group. The compounds are especially useful as intermediates for preparing herbicidal dinitro-1,3-phenylenediamines.

  具有氮原子上的碳氢取代基的3-卤代-2,6-二硝基-4-三氟甲基苯胺。碳氢取代基可以是烷基，烯基，炔基或杂环基的一部分。该化合物特别适用于制备除草剂二硝基-1,3-苯二胺的中间体。
• DE2232263
  申请人：——

  公开号：——

  公开（公告）日：——
• RASHEED K.; WARKENTIN J. D., J. ORG. CHEM. <JOCE-AH>, 1977, 42, NO 7, 1265-1266
  作者：RASHEED K.、 WARKENTIN J. D.

  DOI：——

  日期：——
• US3966816A
  申请人：——

  公开号：US3966816A

  公开（公告）日：1976-06-29