4,4-dimethylchroman-5-carbonitrile | 1204606-42-7

• 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: 4,4-dimethylchroman-5-carbonitrile
• 英文别名: 4,4-Dimethyl-2,3-dihydrochromene-5-carbonitrile；4,4-dimethyl-2,3-dihydrochromene-5-carbonitrile
• CAS: 1204606-42-7
• 化学式: C₁₂H₁₃NO
• 分子量: 187.241
• InChiKey: BMTGTEHTHJQTKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  potassiumhexacyanoferrate(II) trihydrate 、 1-iodo-2-((3-methylbut-3-en-1-yl)oxy)benzene 在 四丁基氯化铵 、 palladium diacetate 、 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以82%的产率得到4,4-dimethylchroman-5-carbonitrile
  参考文献：
  名称：

  Water-Controlled Regioselectivity of Pd-Catalyzed Domino Reaction Involving a C−H Activation Process: Rapid Synthesis of Diverse Carbo- and Heterocyclic Skeletons

  摘要：

  A palladium-catalyzed domino reaction involving a C-H activation process to synthesize diverse carbo- and heterocyclic skeletons was developed. H2O (as cosolvent) is used to control the regioselectivity.

  DOI：

  10.1021/ol902672a

文献信息

• Water-Controlled Regioselectivity of Pd-Catalyzed Domino Reaction Involving a C−H Activation Process: Rapid Synthesis of Diverse Carbo- and Heterocyclic Skeletons
  作者：Zhiyao Lu、Chunmei Hu、Jiajie Guo、Jing Li、Yuxin Cui、Yanxing Jia

  DOI：10.1021/ol902672a

  日期：2010.2.5

  A palladium-catalyzed domino reaction involving a C-H activation process to synthesize diverse carbo- and heterocyclic skeletons was developed. H2O (as cosolvent) is used to control the regioselectivity.