(3E)-3-(chloromethylidene)-1-benzoxepine-7-carbonitrile | 381220-97-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: (3E)-3-(chloromethylidene)-1-benzoxepine-7-carbonitrile
• CAS: 381220-97-9
• 化学式: C₁₂H₈ClNO
• 分子量: 217.655
• InChiKey: BHEPBRGQKCJUKY-UXBLZVDNSA-N

物化性质

• 沸点：
  380.9±42.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  甲基锂 、 (3E)-3-(chloromethylidene)-1-benzoxepine-7-carbonitrile 以 四氢呋喃 为溶剂， 以78%的产率得到1-[(3E)-3-(chloromethylene)-2,3-dihydro-1-benzoxepin-7-yl]ethanone
  参考文献：
  名称：

  Total synthesis of NADH:ubiquinone oxidoreductase (complex I) antagonist pterulone and its analogue

  摘要：

  Concise Synthesis of NADH:ubiquinone oxidoreductase (complex 1) antagonist pterulone (1) and its analogue (2) are reported. Natural products 1 and 2 were prepared in four and five steps, respectively, from 5-bromosalicylaldehyde. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01580-5
• 作为产物：
  描述：

  7-bromo-benzo[b]oxepin-3(2H)-one 在 正丁基锂 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 (3E)-3-(chloromethylidene)-1-benzoxepine-7-carbonitrile
  参考文献：
  名称：

  Total synthesis of NADH:ubiquinone oxidoreductase (complex I) antagonist pterulone and its analogue

  摘要：

  Concise Synthesis of NADH:ubiquinone oxidoreductase (complex 1) antagonist pterulone (1) and its analogue (2) are reported. Natural products 1 and 2 were prepared in four and five steps, respectively, from 5-bromosalicylaldehyde. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01580-5

文献信息

• Total synthesis of NADH:ubiquinone oxidoreductase (complex I) antagonist pterulone and its analogue
  作者：Sheng-Tung Huang、Hsien-Shou Kuo、Chien-Tsu Chen

  DOI：10.1016/s0040-4039(01)01580-5

  日期：2001.10

  Concise Synthesis of NADH:ubiquinone oxidoreductase (complex 1) antagonist pterulone (1) and its analogue (2) are reported. Natural products 1 and 2 were prepared in four and five steps, respectively, from 5-bromosalicylaldehyde. (C) 2001 Elsevier Science Ltd. All rights reserved.