3-Chloro-4-(4-chloro-2-methoxyphenoxy)aniline | 4640-00-0

• 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: 3-Chloro-4-(4-chloro-2-methoxyphenoxy)aniline
• CAS: 4640-00-0
• 化学式: C₁₃H₁₁Cl₂NO₂
• 分子量: 284.142
• InChiKey: KJKJOQZWSUFQPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Chloro-4-(4-chloro-2-methoxyphenoxy)aniline 在 硫酸 、 sodium nitrite 作用下， 以 甲苯 为溶剂， 生成 3-Chloro-4-(4-chloro-2-methoxyphenoxy)phenol
  参考文献：
  名称：

  Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4′-Substituted triclosan derivatives

  摘要：

  A structure-based approach has been taken to develop 4'-substituted analogs of triclosan that target the key malarial enzyme Plasmodium falciparum enoyl acyl carrier protein reductase (PfENR). Many of these compounds exhibit nanomolar potency against purified PfENR enzyme and modest (2-10microM) potency against in vitro cultures of drug-resistant and drug-sensitive strains of the P. falciparum parasite. X-ray crystal structures of nitro 29, aniline 30, methylamide 37, and urea 46 demonstrate the presence of hydrogen-bonding interactions with residues in the active site and point to future rounds of optimization to improve compound potency against purified enzyme and intracellular parasites.

  DOI：

  10.1016/j.bmcl.2005.08.044
• 作为产物：
  描述：

  2-chloro-1-(4-chloro-2-methoxyphenoxy)-4-nitrobenzene 在 镍 氢气 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 生成 3-Chloro-4-(4-chloro-2-methoxyphenoxy)aniline
  参考文献：
  名称：

  Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4′-Substituted triclosan derivatives

  摘要：

  A structure-based approach has been taken to develop 4'-substituted analogs of triclosan that target the key malarial enzyme Plasmodium falciparum enoyl acyl carrier protein reductase (PfENR). Many of these compounds exhibit nanomolar potency against purified PfENR enzyme and modest (2-10microM) potency against in vitro cultures of drug-resistant and drug-sensitive strains of the P. falciparum parasite. X-ray crystal structures of nitro 29, aniline 30, methylamide 37, and urea 46 demonstrate the presence of hydrogen-bonding interactions with residues in the active site and point to future rounds of optimization to improve compound potency against purified enzyme and intracellular parasites.

  DOI：

  10.1016/j.bmcl.2005.08.044