9-(2-{[benzyl(methyl)amino]methyl}phenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride | 1235977-20-4

• 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: 9-(2-{[benzyl(methyl)amino]methyl}phenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
• CAS: 1235977-20-4
• 化学式: C₃₆H₄₂N₃O*Cl
• 分子量: 568.202
• InChiKey: IMPXKASNCUZUOS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  41.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  22.63
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  9-(2-bromomethylphenyl)-3,6-bis(diethylamino)-xanthylium chloride 、 N-甲基苄胺 以 二氯甲烷 为溶剂， 以41%的产率得到9-(2-{[benzyl(methyl)amino]methyl}phenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
  参考文献：
  名称：

  Design and Investigation of a Series of Rhodamine-Based Fluorescent Probes for Optical Measurements of pH

  摘要：

  A series of structurally similar fluorescent probes (1-4), synthesized from rhodamine B, were designed to optically measure pH. Each probe had a unique off-on response as the solution went from basic to acidic. Probes 1-3 exhibited a spirocyclic quenching of the pyronin B fluorophore, whereas probe 4 was quenched by PET from the amine moiety.

  DOI：

  10.1021/ol1011967