3-(3,5-dimethoxyphenylmethyl)-1-methoxynaphthalin-2-carboxylic acid | 438468-86-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-(3,5-dimethoxyphenylmethyl)-1-methoxynaphthalin-2-carboxylic acid
• 英文别名: 3-[(3,5-dimethoxyphenyl)methyl]-1-methoxynaphthalene-2-carboxylic acid
• CAS: 438468-86-1
• 化学式: C₂₁H₂₀O₅
• 分子量: 352.387
• InChiKey: CJUQNIZHRUPXQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(3,5-dimethoxyphenylmethyl)-1-methoxynaphthalin-2-carboxylic acid 在 三氟乙酸酐 作用下， 以 三氟乙酸 为溶剂， 反应 2.0h， 以89%的产率得到5,12-dihydro-1,3,11-trimethoxytetracen-12-one
  参考文献：
  名称：

  On the Chemistry of a Dibenzohypericin Derivative

  摘要：

  A hypericin derivative was synthesized in which instead of the methyl groups two benzene rings were condensed to the chromophoric system in order to extend its conjugation. This derivative showed lowered fluorescence and concomitantly enhanced sensitized production of active oxygen species as compared to hypericin. However, in contrast to intuition its long wavelength band remained unshifted in comparison to its parent compound hypericin. Geometry and absorption properties were also investigated by means of semiempirical calculations.

  DOI：

  10.1007/s007060270009
• 作为产物：
  描述：

  N,N-diethyl 1-methoxy-2-naphthamide 在 sodium hydroxide 、 四甲基乙二胺 、 仲丁基锂 、 对甲苯磺酸 、 锌 作用下， 以 四氢呋喃 、 环己烷 、 甲苯 为溶剂， 反应 39.83h， 生成 3-(3,5-dimethoxyphenylmethyl)-1-methoxynaphthalin-2-carboxylic acid
  参考文献：
  名称：

  On the Chemistry of a Dibenzohypericin Derivative

  摘要：

  A hypericin derivative was synthesized in which instead of the methyl groups two benzene rings were condensed to the chromophoric system in order to extend its conjugation. This derivative showed lowered fluorescence and concomitantly enhanced sensitized production of active oxygen species as compared to hypericin. However, in contrast to intuition its long wavelength band remained unshifted in comparison to its parent compound hypericin. Geometry and absorption properties were also investigated by means of semiempirical calculations.

  DOI：

  10.1007/s007060270009

文献信息

• On the Chemistry of a Dibenzohypericin Derivative
  作者：Roland A. Obermüller、Christoph Etzlstorfer、Heinz Falk

  DOI：10.1007/s007060270009

  日期：2002.1

  A hypericin derivative was synthesized in which instead of the methyl groups two benzene rings were condensed to the chromophoric system in order to extend its conjugation. This derivative showed lowered fluorescence and concomitantly enhanced sensitized production of active oxygen species as compared to hypericin. However, in contrast to intuition its long wavelength band remained unshifted in comparison to its parent compound hypericin. Geometry and absorption properties were also investigated by means of semiempirical calculations.