7-hydroxy-5,8-dioxo-1,4,4α,5,8,8α-hexahydro-1,4-methanonaphthalene-6-carboxylic acid | 92544-20-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7-hydroxy-5,8-dioxo-1,4,4α,5,8,8α-hexahydro-1,4-methanonaphthalene-6-carboxylic acid
• CAS: 92544-20-2
• 化学式: C₁₂H₁₀O₅
• 分子量: 234.208
• InChiKey: GETGOPACRPPMRO-UCROKIRRSA-N

物化性质

• 熔点：
  121-123 °C
• 沸点：
  406.7±45.0 °C(Predicted)
• 密度：
  1.649±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.47
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  91.67
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 7-hydroxy-5,8-dioxo-1,4,4α,5,8,8α-hexahydro-1,4-methanonaphthalene-6-carboxylic acid 以 乙醚 为溶剂， 反应 1.5h， 以1.89 g的产率得到7-methoxy-5,8-dioxo-1,4,4α,5,8,8α-hexahydro-1,4-methanonaphthalene-6-carboxylic acid methyl ester
  参考文献：
  名称：

  Contrast Agents for Magnetic Resonance Imaging Synthesized with Ring-Opening Metathesis Polymerization

  摘要：

  A monomer for ring-opening metathesis polymerization (ROMP) has been developed that also functions as a portion of a GdIII chelating moiety for a magnetic resonance imaging contrast agent. An increase in per GdIII relaxivity was shown upon transition from monomer to polymer. Additionally, extremely large molecular relaxivities were achieved through incorporation of multiple GdIII ions per polymer. The nature of ROMP-derived polymers allows for functionalization of the monomer units and termini through orthogonal chemistry. This strategy is the basis for a new class of highly sensitive, targeted imaging agents.

  DOI：

  10.1021/ja061383p
• 作为产物：
  描述：

  2,5-二羟基苯甲酸 在 ceric (IV) amonium sulphate 作用下， 以 四氯化碳 、 苯 为溶剂， 反应 0.92h， 生成 7-hydroxy-5,8-dioxo-1,4,4α,5,8,8α-hexahydro-1,4-methanonaphthalene-6-carboxylic acid
  参考文献：
  名称：

  Solution characterization of carboxybenzoquinone and the isolation of derived quinhydrones

  摘要：

  DOI：

  10.1021/jo00198a035