5-(3-Chloro-benzyloxy)-2-cyanomethoxy-benzoic acid methyl ester | 162011-24-7

• 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: 5-(3-Chloro-benzyloxy)-2-cyanomethoxy-benzoic acid methyl ester
• 英文别名: methyl 5-[(3-chlorophenyl)methoxy]-2-(cyanomethoxy)benzoate
• CAS: 162011-24-7
• 化学式: C₁₇H₁₄ClNO₄
• 分子量: 331.755
• InChiKey: QJCMXFYGFYKJFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  68.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-(3-Chloro-benzyloxy)-2-cyanomethoxy-benzoic acid methyl ester 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 [4-(3-Chloro-benzyloxy)-2-hydroxymethyl-phenoxy]-acetonitrile
  参考文献：
  名称：

  Alkylbenzyl ethers of hydroquinones as monoamine oxidase B inhibitors

  摘要：

  A series of alkylbenzylethers of substituted hydroquinone analogs of 4-(3-chlorophenyl methyloxy)-phenoxybutyronitrile I, and alcohol II were synthesized as monoamine oxidase (MAO) inhibitors. Incorporation of electron-withdrawing groups on the hydroquinone afforded compounds with higher levels of activity and selectivity than I or II for MAO B inhibition.

  DOI：

  10.1016/0960-894x(95)00561-7
• 作为产物：
  描述：

  2,5-二羟基苯甲酸甲酯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 32.0h， 生成 5-(3-Chloro-benzyloxy)-2-cyanomethoxy-benzoic acid methyl ester
  参考文献：
  名称：

  Alkylbenzyl ethers of hydroquinones as monoamine oxidase B inhibitors

  摘要：

  A series of alkylbenzylethers of substituted hydroquinone analogs of 4-(3-chlorophenyl methyloxy)-phenoxybutyronitrile I, and alcohol II were synthesized as monoamine oxidase (MAO) inhibitors. Incorporation of electron-withdrawing groups on the hydroquinone afforded compounds with higher levels of activity and selectivity than I or II for MAO B inhibition.

  DOI：

  10.1016/0960-894x(95)00561-7