ethyl 3-(3-((Z)-3-ethoxy-1-hydroxy-3-oxo-prop-1-enyl)phenyl)-3-oxo-propanoate

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 3-(3-((Z)-3-ethoxy-1-hydroxy-3-oxo-prop-1-enyl)phenyl)-3-oxo-propanoate
• 英文别名: ethyl 3-[3-[(Z)-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-oxopropanoate
• 化学式: C₁₆H₁₈O₆
• 分子量: 306.315
• InChiKey: PSBWFWPOWHFNKJ-LCYFTJDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 3-(3-((Z)-3-ethoxy-1-hydroxy-3-oxo-prop-1-enyl)phenyl)-3-oxo-propanoate 、 碳酸胍 以 乙醇 为溶剂， 以56%的产率得到6,6'-(1,3-phenylene)bis(2-aminopyrimidin-4(3H)-one)
  参考文献：
  名称：

  Synthesis of 6-arylisocytosines and their potential for hydrogen bonding interactions

  摘要：

  The synthesis of a number of 6-arylisocytosines, including linked bis-isocytosines, from the reaction of guanidine with beta-ketoesters is described. The compounds were investigated for their ability to form hydrogen-bonded structural networks, and for their potential interactions with the telomeric quadruplex forming sequence AGGG(TTAGGG)(3). (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2015.04.084
• 作为产物：
  描述：

  间苯二甲酸 、 ethyl potassium malonate 在 magnesium chloride 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 反应 21.0h， 以59%的产率得到ethyl 3-(3-((Z)-3-ethoxy-1-hydroxy-3-oxo-prop-1-enyl)phenyl)-3-oxo-propanoate
  参考文献：
  名称：

  Synthesis of 6-arylisocytosines and their potential for hydrogen bonding interactions

  摘要：

  The synthesis of a number of 6-arylisocytosines, including linked bis-isocytosines, from the reaction of guanidine with beta-ketoesters is described. The compounds were investigated for their ability to form hydrogen-bonded structural networks, and for their potential interactions with the telomeric quadruplex forming sequence AGGG(TTAGGG)(3). (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2015.04.084

文献信息

• Synthesis of 6-arylisocytosines and their potential for hydrogen bonding interactions
  作者：Alpa Patel、William Lewis、Mark S. Searle、Malcolm F.G. Stevens、Christopher J. Moody

  DOI：10.1016/j.tet.2015.04.084

  日期：2015.9

  The synthesis of a number of 6-arylisocytosines, including linked bis-isocytosines, from the reaction of guanidine with beta-ketoesters is described. The compounds were investigated for their ability to form hydrogen-bonded structural networks, and for their potential interactions with the telomeric quadruplex forming sequence AGGG(TTAGGG)(3). (C) 2015 Elsevier Ltd. All rights reserved.