5-methoxy-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzoyl chloride | 678996-42-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5-methoxy-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzoyl chloride
• CAS: 678996-42-4
• 化学式: C₁₈H₁₇ClO₃
• 分子量: 316.784
• InChiKey: DODZWDWROVLNMD-UHFFFAOYSA-N

物化性质

• 沸点：
  446.7±45.0 °C(Predicted)
• 密度：
  1.232±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.16
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-methoxy-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzoyl chloride 在 Rh2(μ-acetate)4(H2O) 、 4-乙酰氨基苯磺酰叠氮 、 双(三甲基硅烷基)氨基钾 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 、 乙腈 为溶剂， 反应 4.5h， 生成 ethyl 5',6-dimethoxy-3'-oxospiro[1,2-dihydroindene-3,1'-2H-indene]-2'-carboxylate
  参考文献：
  名称：

  Discovery and Preclinical Characterization of (+)-3-[4-(1- Piperidinoethoxy)phenyl]spiro[indene- 1,1‘-indane]-5,5‘-diol Hydrochloride:  A Promising Nonsteroidal Estrogen Receptor Agonist for Hot Flush

  摘要：

  In our studies of the development of a novel class of selective estrogen receptor modulators, (+)-3-[4-(1-piperidinoethoxy)phenyl]spiro[indene-1,1'-indane]-5,5'-diol hydrochloride (1) was found to be an estrogen receptor ligand with beneficial effects in rat models for human hot flush. Moreover, 1 was found to have beneficial effects on lipid and bone metabolism while maintaining marginal effects on the uterus and breasts. These findings suggest that 1 would provide a new treatment for hot flush.

  DOI：

  10.1021/jm034134+
• 作为产物：
  描述：

  5,5'-dimethoxy-3-oxospiro[3-hydroisobenzofuran-1,1'-indane] 在 palladium dihydroxide 草酰氯 、 氢气 、 溶剂黄146 、 N,N-二甲基甲酰胺 作用下， 以 甲苯 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 16.0h， 生成 5-methoxy-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzoyl chloride
  参考文献：
  名称：

  Discovery and Preclinical Characterization of (+)-3-[4-(1- Piperidinoethoxy)phenyl]spiro[indene- 1,1‘-indane]-5,5‘-diol Hydrochloride:  A Promising Nonsteroidal Estrogen Receptor Agonist for Hot Flush

  摘要：

  In our studies of the development of a novel class of selective estrogen receptor modulators, (+)-3-[4-(1-piperidinoethoxy)phenyl]spiro[indene-1,1'-indane]-5,5'-diol hydrochloride (1) was found to be an estrogen receptor ligand with beneficial effects in rat models for human hot flush. Moreover, 1 was found to have beneficial effects on lipid and bone metabolism while maintaining marginal effects on the uterus and breasts. These findings suggest that 1 would provide a new treatment for hot flush.

  DOI：

  10.1021/jm034134+