2',7'-di(1H-benzo[d]thiazol-2-yl)-3',6'-dihydroxy-3H-spiro[isobenzofuran-1-9'-xanthen]-3-one | 1470370-35-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2',7'-di(1H-benzo[d]thiazol-2-yl)-3',6'-dihydroxy-3H-spiro[isobenzofuran-1-9'-xanthen]-3-one
• CAS: 1470370-35-4
• 化学式: C₃₄H₁₈N₂O₅S₂
• 分子量: 598.659
• InChiKey: HAUBMUZFQLUWPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.22
• 重原子数：
  43.0
• 可旋转键数：
  2.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  101.77
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  2,4-二羟基苯甲酸 在 硫酸 作用下， 反应 8.0h， 生成 2',7'-di(1H-benzo[d]thiazol-2-yl)-3',6'-dihydroxy-3H-spiro[isobenzofuran-1-9'-xanthen]-3-one
  参考文献：
  名称：

  ESIPT-inspired benzothiazole fluorescein: Photophysics of microenvironment pH and viscosity

  摘要：

  A series of novel substituted ESIPT benzothiazole fluorescein derivatives were synthesized from the intermediate, (1H-benzo[d]thiazole-2-yl) benzene-1,3-diol and different anhydrides. The photophysical properties of these fluorescein derivatives were studied as a function of pH and viscosity. Enhancement in fluorescence emission was observed with increasing percentage of glycerin in water. The relative fluorescence quantum yields of these derivatives were determined by using anthracene and fluorescein as a reference standards. Density Functional Theory computations were performed to optimize the geometry at the ground state. The excited state geometry was optimized using the time dependent-DFT. The synthesized fluorescein derivatives were characterized by using elemental analysis, FT-IR and H-1 NMR spectroscopy. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.03.019