4-(7-Hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)benzonitrile | 1013986-95-2

• 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: 4-(7-Hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)benzonitrile
• CAS: 1013986-95-2
• 化学式: C₁₇H₁₁NO₄
• 分子量: 293.279
• InChiKey: FEQAAOPVXRHVBW-UHFFFAOYSA-N

物化性质

• 沸点：
  581.9±50.0 °C(predicted)
• 密度：
  1.44±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  87.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(7-Hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)benzonitrile 在 polystyrene supported 4-dimethylaminopyridine 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 8.5h， 生成 C₃₂H₂₄N₂O₄
  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：

  4-((2-formyl-3,5-dihydroxy-4-methylphenyl)ethynyl)benzonitrile 在 stabilized 2-iodoxybenzoic acid 、 Au(OAc)3 、 四丁基氟化铵 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 4-(7-Hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)benzonitrile
  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

文献信息

• Synthesis of Azaphilone-Based Chemical Libraries
  作者：Mathieu Achard、Aaron B. Beeler、John A. Porco

  DOI：10.1021/co300002x

  日期：2012.3.12

  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.