2-(Benzo[1,3]dioxol-5-yl-methoxycarbonylmethyl-amino)-5-methoxy-benzoic acid methyl ester | 177904-03-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(Benzo[1,3]dioxol-5-yl-methoxycarbonylmethyl-amino)-5-methoxy-benzoic acid methyl ester
• CAS: 177904-03-9
• 化学式: C₁₉H₁₉NO₇
• 分子量: 373.362
• InChiKey: CVPYOMGEOXOORQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  83.53
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-(Benzo[1,3]dioxol-5-yl-methoxycarbonylmethyl-amino)-5-methoxy-benzoic acid methyl ester 在 sodium 作用下， 以 甲醇 为溶剂， 以89%的产率得到1-Benzo[1,3]dioxol-5-yl-3-hydroxy-5-methoxy-1H-indole-2-carboxylic acid methyl ester
  参考文献：
  名称：

  1,3-diaryl-2-carboxyindoles as potent non-peptide endothelin antagonists

  摘要：

  Endothelin-1 is a potent vasoconstrictor that is thought to be involved in many human disease states. We have developed a series of indole non-peptide endothelin antagonists including PD 159110 (31), an ET(A) selective antagonist, and PD 159020 (37), a non-selective ET(A)/ET(B) antagonist. The discovery, synthesis, and structure-activity relationships of this series of compounds are described. (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0960-894x(96)00170-9
• 作为产物：
  描述：

  3-甲氧基苯甲酸 在 氢氧化钾 、 sodium hydroxide 、 溴 、 potassium acetate 、 copper diacetate 、 三乙胺 作用下， 生成 2-(Benzo[1,3]dioxol-5-yl-methoxycarbonylmethyl-amino)-5-methoxy-benzoic acid methyl ester
  参考文献：
  名称：

  1,3-diaryl-2-carboxyindoles as potent non-peptide endothelin antagonists

  摘要：

  Endothelin-1 is a potent vasoconstrictor that is thought to be involved in many human disease states. We have developed a series of indole non-peptide endothelin antagonists including PD 159110 (31), an ET(A) selective antagonist, and PD 159020 (37), a non-selective ET(A)/ET(B) antagonist. The discovery, synthesis, and structure-activity relationships of this series of compounds are described. (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0960-894x(96)00170-9