O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate | 958848-26-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂非酮类
• 英文名称: O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate
• 英文别名: 4-O-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate
• CAS: 958848-26-5
• 化学式: C₂₂H₁₉BrO₈
• 分子量: 491.292
• InChiKey: VVZFCLWSBDXRKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-氨基-1-丁醇 、 O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate 在 Amberlite IRC₇₆ resin 作用下， 以 水 、 乙腈 为溶剂， 反应 8.5h， 生成 4-O-[5-bromo-2-(4-hydroxybutyl)-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 1-O-methyl butanedioate
  参考文献：
  名称：

  Synthesis of Azaphilone-Based Chemical Libraries

  摘要：

  The synthesis of azaphilone scaffolds that have been further diversified by cross coupling acylation and amine addition is reported. Methodology development also led to novel modifications including CS acetoxylation and condensations producing isoquinolin-6(7H) structures. Overall, the library synthesis afforded three azaphilone sublibraries, including vinylogous pyridones which project diversity elements in four sectors of the azaphilone core.

  DOI：

  10.1021/co300002x
• 作为产物：
  描述：

  C₂F₃O₂^(1-)*C₁₄H₁₇O₃⁽¹⁺⁾ 在 N-溴代丁二酰亚胺(NBS) 、 四丁基氟化铵 、 2-碘酰基苯甲酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 2.5h， 生成 O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate
  参考文献：
  名称：

  Synthesis of Azaphilone-Based Chemical Libraries

  摘要：

  The synthesis of azaphilone scaffolds that have been further diversified by cross coupling acylation and amine addition is reported. Methodology development also led to novel modifications including CS acetoxylation and condensations producing isoquinolin-6(7H) structures. Overall, the library synthesis afforded three azaphilone sublibraries, including vinylogous pyridones which project diversity elements in four sectors of the azaphilone core.

  DOI：

  10.1021/co300002x