Toluene-4-sulfonic acid benzo[1,4]dioxin-2-ylmethyl ester | 110696-64-5

• 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: Toluene-4-sulfonic acid benzo[1,4]dioxin-2-ylmethyl ester
• 英文别名: 1,4-Benzodioxin-3-ylmethyl 4-methylbenzenesulfonate
• CAS: 110696-64-5
• 化学式: C₁₆H₁₄O₅S
• 分子量: 318.35
• InChiKey: VSRFXGRISWWDFH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  70.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-methyl-N-[2-[bis(p-fluorophenyl)methoxy]ethyl]amine 、 Toluene-4-sulfonic acid benzo[1,4]dioxin-2-ylmethyl ester 在 potassium carbonate 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 生成 N-(1,4-benzodioxin-3-ylmethyl)-2-[bis(4-fluorophenyl)methoxy]-N-methylethanamine
  参考文献：
  名称：

  Design and synthesis of substituted compounds containing the 1,4-benzodioxin subunit. New potential calcium antagonists

  摘要：

  New compounds possessing 1,4-benzodioxin or its saturated analogous heterocyclic system were synthesized and tested for calcium antagonist activity. Biological differences were seen between the different modifications applied. These compounds have been shown to be representative of a novel series of calcium channel antagonists. (C) 2000 editions scientifiques et medicates Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)00164-1
• 作为产物：
  描述：

  ethyl 1,4-benzodioxin-2-carboxylate 在 lithium aluminium tetrahydride 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 12.5h， 生成 Toluene-4-sulfonic acid benzo[1,4]dioxin-2-ylmethyl ester
  参考文献：
  名称：

  Design and synthesis of substituted compounds containing the 1,4-benzodioxin subunit. New potential calcium antagonists

  摘要：

  New compounds possessing 1,4-benzodioxin or its saturated analogous heterocyclic system were synthesized and tested for calcium antagonist activity. Biological differences were seen between the different modifications applied. These compounds have been shown to be representative of a novel series of calcium channel antagonists. (C) 2000 editions scientifiques et medicates Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)00164-1