3-{5-[1-(3-Ethyl-4-methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-4-methoxycarbonylmethyl-2-methyl-5H-pyrrol-3-yl}-propionic acid methyl ester; hydrobromide | 136992-10-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 3-{5-[1-(3-Ethyl-4-methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-4-methoxycarbonylmethyl-2-methyl-5H-pyrrol-3-yl}-propionic acid methyl ester; hydrobromide
• CAS: 136992-10-4
• 化学式: BrH*C₂₀H₂₆N₂O₄
• 分子量: 439.349
• InChiKey: RKAWXELAXCMMLR-LFYAFSDUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.09
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  80.75
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-{5-[1-(3-Ethyl-4-methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-4-methoxycarbonylmethyl-2-methyl-5H-pyrrol-3-yl}-propionic acid methyl ester; hydrobromide 在 溴 、 三氟乙酸 作用下， 以 1,2-二氯乙烷 为溶剂， 以82%的产率得到3-{5-[1-(5-Bromo-3-ethyl-4-methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-2-bromomethyl-4-methoxycarbonylmethyl-5H-pyrrol-3-yl}-propionic acid methyl ester; hydrobromide
  参考文献：
  名称：

  Total synthesis of corallistin A

  摘要：

  Corallistin A, a free porphyrin isolated from a demosponge of the Coral Sea has been synthesized as its dimethyl ester by application of Johnson's a,c-biladiene route, thus providing a definite proof of the structure that has been proposed for the natural pigment.

  DOI：

  10.1016/s0040-4039(00)92135-x
• 作为产物：
  描述：

  benzyl 4-(2-methoxycarbonylethyl)-3-methoxycarbonylmethyl-5-methylpyrrole-2-carboxylate 在 palladium on activated charcoal 氢气 作用下， 生成 3-{5-[1-(3-Ethyl-4-methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-4-methoxycarbonylmethyl-2-methyl-5H-pyrrol-3-yl}-propionic acid methyl ester; hydrobromide
  参考文献：
  名称：

  Total synthesis of corallistin A

  摘要：

  Corallistin A, a free porphyrin isolated from a demosponge of the Coral Sea has been synthesized as its dimethyl ester by application of Johnson's a,c-biladiene route, thus providing a definite proof of the structure that has been proposed for the natural pigment.

  DOI：

  10.1016/s0040-4039(00)92135-x