5-(chloromethyl)-3'-hydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl (3-hydroxy-3-methyl-5-oxohexyl) ethane-1,2-diylbis(methylcarbamate) | 761442-32-4

• 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: 5-(chloromethyl)-3'-hydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl (3-hydroxy-3-methyl-5-oxohexyl) ethane-1,2-diylbis(methylcarbamate)
• CAS: 761442-32-4
• 化学式: C₃₄H₃₅ClN₂O₁₀
• 分子量: 667.112
• InChiKey: UXSMJFXCOOMSIW-UHFFFAOYSA-N

物化性质

• 沸点：
  879.3±65.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.32
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  152.14
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  5-(chloromethyl)-3'-hydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl (3-hydroxy-3-methyl-5-oxohexyl) ethane-1,2-diylbis(methylcarbamate) 在 aldolase antibody 38C₂ 作用下， 生成 1,3-二甲基-2-咪唑啉酮 、 丁烯酮 、 丙酮 、 5-(氯甲基)荧光素,单一化合物
  参考文献：
  名称：

  Flow cytometric screening of aldolase catalytic antibodies

  摘要：

  High-throughput screening of cells expressing active catalytic antibody clones by flow cytometry is described. A fluorogenic retro-aldol retro-Michael substrate was designed and synthesized with incorporation of a chloromethyl moiety for intracellular retention. Hybridoma or transfected mammalian cells expressing catalytic antibody molecules could be rapidly isolated. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.045
• 作为产物：
  描述：

  5-(氯甲基)荧光素,单一化合物 在 TEA 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 18.0h， 生成 5-(chloromethyl)-3'-hydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl (3-hydroxy-3-methyl-5-oxohexyl) ethane-1,2-diylbis(methylcarbamate)
  参考文献：
  名称：

  Flow cytometric screening of aldolase catalytic antibodies

  摘要：

  High-throughput screening of cells expressing active catalytic antibody clones by flow cytometry is described. A fluorogenic retro-aldol retro-Michael substrate was designed and synthesized with incorporation of a chloromethyl moiety for intracellular retention. Hybridoma or transfected mammalian cells expressing catalytic antibody molecules could be rapidly isolated. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.045