| 1042423-66-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• CAS: 1042423-66-4
• 化学式: C₁₉H₁₇NO₅
• 分子量: 339.348
• InChiKey: HAVVGRFQXPGNTD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.11
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  99.77
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 四溴化碳 、 N,N-二异丙基乙胺 、 亚磷酸二乙酯 、 甲醇 、 碘代三甲硅烷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 [4-[2-[2-(4-Hydroxyphenyl)ethylamino]-2-oxoethyl]-2-oxochromen-7-yl] dihydrogen phosphate 、 [2-Oxo-4-[2-oxo-2-[2-(4-phosphonooxyphenyl)ethylamino]ethyl]chromen-7-yl] dihydrogen phosphate
  参考文献：
  名称：

  Designing better coumarin-based fluorogenic substrates for PTP1B

  摘要：

  As part of a program to develop better PTP1B fluorogenic substrates that more closely mimic the functionality found in the natural substrate, we have prepared and evaluated nine novel analogs of 4-methylumbelliferone phosphate (MUP) with a variety of additional groups occupying the second phosphate binding pocket. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.021
• 作为产物：
  描述：

  [4-[2-[2-(4-Hydroxyphenyl)ethylamino]-2-oxoethyl]-2-oxochromen-7-yl] dihydrogen phosphate 在 protein tyrosine phosphatases 作用下， 生成
  参考文献：
  名称：

  Designing better coumarin-based fluorogenic substrates for PTP1B

  摘要：

  As part of a program to develop better PTP1B fluorogenic substrates that more closely mimic the functionality found in the natural substrate, we have prepared and evaluated nine novel analogs of 4-methylumbelliferone phosphate (MUP) with a variety of additional groups occupying the second phosphate binding pocket. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.021