9,11,14,17-Tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaen-18-one | 1161325-43-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 9,11,14,17-Tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaen-18-one
• 英文别名: 9,11,14,17-tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaen-18-one
• CAS: 1161325-43-4
• 化学式: C₁₄H₈N₄O
• 分子量: 248.244
• InChiKey: GQNIXWJTUCMNMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  57.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  C₁₆H₁₄N₄O₂ 在 PPA 、 三氯氧磷 作用下， 以58%的产率得到9,11,14,17-Tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),2,4,6,8,11,13,15-octaen-18-one
  参考文献：
  名称：

  Palladium-Catalyzed Heteroarylamination of Ethyl 2-Chloro-1-azaazulene-3-carboxylate and Annulation of Heteroarylamino-1-azaazurenes

  摘要：

  The palladium catalyzed heteroarylamination of ethyl 2-chloro-1-azaazulene-3-carboxylate was achieved using a catalyst based on Pd-2(dba)(3) / Xantphos system. Treatment of ethyl 2-(heteroarylamino)-1-azaazulene-3-carboxylates with a PPA-POCl3 mixture gave corresponding annulation products. 2-(2-Benzothiazolylamino)-1-azaazulene (3h) showed anticancer activity against HeLa S3 cells (IC50: 6.5 mu M).

  DOI：

  10.3987/com-08-s(d)6

文献信息

• Palladium-Catalyzed Heteroarylamination of Ethyl 2-Chloro-1-azaazulene-3-carboxylate and Annulation of Heteroarylamino-1-azaazurenes
  作者：Noritaka Abe、Kazuya Koizumi、Noriko Yamauchi、Hiroyuki Fujii、Takeo Konakahara、Kunitaka Shimabara、Aya Takemoto、Shinya Yamazaki、Masaki Kurosawa

  DOI：10.3987/com-08-s(d)6

  日期：——

  The palladium catalyzed heteroarylamination of ethyl 2-chloro-1-azaazulene-3-carboxylate was achieved using a catalyst based on Pd-2(dba)(3) / Xantphos system. Treatment of ethyl 2-(heteroarylamino)-1-azaazulene-3-carboxylates with a PPA-POCl3 mixture gave corresponding annulation products. 2-(2-Benzothiazolylamino)-1-azaazulene (3h) showed anticancer activity against HeLa S3 cells (IC50: 6.5 mu M).