methyl 5-methoxy-3-(1-methylethoxy)benzothiophene-2-carboxylate | 105419-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: methyl 5-methoxy-3-(1-methylethoxy)benzothiophene-2-carboxylate
• 英文别名: methyl 5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylate
• CAS: 105419-53-2
• 化学式: C₁₄H₁₆O₄S
• 分子量: 280.345
• InChiKey: NFONUQWBQPDFGL-UHFFFAOYSA-N

物化性质

• 沸点：
  405.1±40.0 °C(Predicted)
• 密度：
  1.206±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.48
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 5-methoxy-3-(1-methylethoxy)benzothiophene-2-carboxylate 在 氢氧化钾 、 N,N'-羰基二咪唑 作用下， 以 甲醇 为溶剂， 反应 7.25h， 生成 3-异丙氧基-5-甲氧基-N-(1H-四唑-5-YL)苯并[B]噻吩-2-甲酰胺
  参考文献：
  名称：

  Novel benzothiophene-, benzofuran-, and naphthalenecarboxamidotetrazoles as potential antiallergy agents

  摘要：

  The synthesis and antiallergic activity of a series of novel benzothiophene-, benzofuran-, and naphthalenecarbox-amidotetrazoles are described. A number of the compounds inhibit the release of histamine from anti-IgE stimulated basophils obtained from allergic donors. Optimal inhibition is exhibited in benzothiophenes with a 3-alkoxy substituent in combination with a 5-methoxy, 6-methoxy, or a 5,6-dimethoxy group. Compounds 13c (CI-959) also inhibited respiratory burst of human neutrophils and the release of mediators from anti-IgE-stimulated human chopped lung.

  DOI：

  10.1021/jm00083a023
• 作为产物：
  描述：

  2-疏基-5-甲氧基苯甲酸甲酯 在 potassium tert-butylate 作用下， 以 乙腈 为溶剂， 反应 39.75h， 生成 methyl 5-methoxy-3-(1-methylethoxy)benzothiophene-2-carboxylate
  参考文献：
  名称：

  Novel benzothiophene-, benzofuran-, and naphthalenecarboxamidotetrazoles as potential antiallergy agents

  摘要：

  The synthesis and antiallergic activity of a series of novel benzothiophene-, benzofuran-, and naphthalenecarbox-amidotetrazoles are described. A number of the compounds inhibit the release of histamine from anti-IgE stimulated basophils obtained from allergic donors. Optimal inhibition is exhibited in benzothiophenes with a 3-alkoxy substituent in combination with a 5-methoxy, 6-methoxy, or a 5,6-dimethoxy group. Compounds 13c (CI-959) also inhibited respiratory burst of human neutrophils and the release of mediators from anti-IgE-stimulated human chopped lung.

  DOI：

  10.1021/jm00083a023

文献信息

• J. Med. Chem. 1992,35, 958-965
  作者：

  DOI：——

  日期：——