bis-(2,3-dihydro-1H-benzo[4,5]oxazolo[3,2-a]pyridin-4-yl)-methinium | 62417-65-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 英文名称: bis-(2,3-dihydro-1H-benzo[4,5]oxazolo[3,2-a]pyridin-4-yl)-methinium
• 英文别名: 4-(2,3-dihydro-1H-benzo[4,5]oxazolo[3,2-a]pyridin-4-ylmethylene)-1,2,3,4-tetrahydro-benzo[4,5]oxazolo[3,2-a]pyridinylium；4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazol-10-ium-4-ylidenemethyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole
• CAS: 62417-65-6
• 化学式: C₂₃H₂₁N₂O₂
• 分子量: 357.432
• InChiKey: ZCKYHYUIQUYCMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 水 作用下， 以 乙腈 为溶剂， 生成 bis-(2,3-dihydro-1H-benzo[4,5]oxazolo[3,2-a]pyridin-4-yl)-methinium 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Electrochemistry and electronic spectra of cyanine dye radicals in acetonitrile

  摘要：

  The stability of the radicals formed during the one-electron oxidation and reduction of cationic cyanine dyes depends strongly on the type and extent of substitution in the polymethine chain of the dye. Radical persistence is greatly improved by alkyl substitution at the methine carbons to electronically stabilize the radical and/or sterically inhibit radical-radical coupling reactions. Within a family of related dyes, radical dication half-lives range from 10(-3)to 10(4) s in acetonitrile. Electronic absorption spectra that were recorded for 25 electrochemically generated cyanine radicals indicate the main absorption band of the radical to be hypsochromically shifted from that of the parent dye molecule. Most cyanine radical dications also exhibit weak absorption in the near-infrared region. The spectral results are in agreement with INDO molecular orbital calculations.

  DOI：

  10.1021/j100121a009