4-(2-(2-(1,3-dimethyl-2,4-dioxo-1,3,4,6,7,8-hexahydro-2H-chromeno[2,3-d]pyrimidin-9-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate | 1095281-67-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-(2-(2-(1,3-dimethyl-2,4-dioxo-1,3,4,6,7,8-hexahydro-2H-chromeno[2,3-d]pyrimidin-9-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
• CAS: 1095281-67-6
• 化学式: C₃₃H₃₅N₃O₆S
• 分子量: 601.723
• InChiKey: SGGCPYDXXGIRIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.41
• 重原子数：
  43.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  113.44
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1,3-二甲基巴比妥酸 、 IR-820 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以46%的产率得到4-(2-(2-(1,3-dimethyl-2,4-dioxo-1,3,4,6,7,8-hexahydro-2H-chromeno[2,3-d]pyrimidin-9-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
  参考文献：
  名称：

  Near-Infrared Fluorescent pH-Sensitive Probes via Unexpected Barbituric Acid Mediated Synthesis

  摘要：

  Novel near-infrared pyrimidine-fused pH fluorescent probes were prepared by an unusual barbiturate-mediated debenzoindolation and subsequent heteroannulation. A plausible mechanistic pathway Is proposed, and the final structures were further elucidated by 2D-NMR. All new compounds are highly fluorescent In the near-infrared region and possess excellent spectral sensitivities to environmental pH changes.

  DOI：

  10.1021/ol802363x