ethyl 3-amino-4-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate | 1072097-32-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: ethyl 3-amino-4-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
• CAS: 1072097-32-5
• 化学式: C₁₇H₂₁BrN₂O₅
• 分子量: 413.268
• InChiKey: LMOFISJMCWXISL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  25
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  95.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  氰胺 、 ethyl 3-amino-4-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate 在 sodium hydroxide 作用下， 反应 16.0h， 以15%的产率得到C₁₆H₁₇BrN₄O₄
  参考文献：
  名称：

  Preparation of a set of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones as potential Hsp90 ligands

  摘要：

  A synthetic route for the preparation of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones characterized by a decorated benzyl moiety at different positions of the five-membered ring has been developed, and some compounds have been tested as Hsp90 ligands. One of them displayed IC(50) = 50 mu M representing an interesting starting point for further investigations. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.158
• 作为产物：
  描述：

  、 氨基丙二酸二乙酯盐酸盐 在 水 、 sodium acetate 、 sodium methylate 作用下， 以 乙醇 、 甲醇 为溶剂， 反应 23.0h， 生成 ethyl 3-amino-4-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
  参考文献：
  名称：

  Preparation of a set of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones as potential Hsp90 ligands

  摘要：

  A synthetic route for the preparation of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones characterized by a decorated benzyl moiety at different positions of the five-membered ring has been developed, and some compounds have been tested as Hsp90 ligands. One of them displayed IC(50) = 50 mu M representing an interesting starting point for further investigations. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.158

文献信息

• Preparation of a set of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones as potential Hsp90 ligands
  作者：Teresa Semeraro、Claudia Mugnaini、Federico Corelli

  DOI：10.1016/j.tetlet.2008.07.158

  日期：2008.10

  A synthetic route for the preparation of 4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-4-ones characterized by a decorated benzyl moiety at different positions of the five-membered ring has been developed, and some compounds have been tested as Hsp90 ligands. One of them displayed IC(50) = 50 mu M representing an interesting starting point for further investigations. (C) 2008 Elsevier Ltd. All rights reserved.