3-(2H-9-Oxa-2,3,10,10a-tetraaza-pentaleno[1,2-b]naphthalen-1-ylidene)-pentane-2,4-dione | 326813-79-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2H-9-Oxa-2,3,10,10a-tetraaza-pentaleno[1,2-b]naphthalen-1-ylidene)-pentane-2,4-dione
• 英文别名: 3-(2-oxa-12,13,15,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3,5,7,9,11-hexaen-14-ylidene)pentane-2,4-dione
• CAS: 326813-79-0
• 化学式: C₁₆H₁₂N₄O₃
• 分子量: 308.296
• InChiKey: HUFSWQBRHAKJDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  89.35
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  环己酮 、 3-(2H-9-Oxa-2,3,10,10a-tetraaza-pentaleno[1,2-b]naphthalen-1-ylidene)-pentane-2,4-dione 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以77%的产率得到2'-Methylspiro[2-oxa-12,13,15,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3,5,7,9,11-hexaene-14,4'-5,6,7,8-tetrahydrochromene]
  参考文献：
  名称：

  Synthesis and biological studies of some benzopyrano[2,3-c]pyrazole derivatives

  摘要：

  3-Chlorobenzopyrano[2,3-c]pyrazole (2) was prepared and reacted with sodium azide to give compound 3, whereas its reaction with benzoyl hydrazide, ethyl glycinate, anthranilic acid or o-phenylenediamine afforded the products 4-7, respectively. Compounds 8 and 9 were synthesized by the reaction of compound 2 with 2-mercaptobenzothiazole or piperidine. 3-Hydrazinobenzopyrano[2,3-c]pyrazole (10) was obtained and subjected to cyclization with different reagents such as CS,, benzoic acid, acetyl acetone and diethyl malonate to give compounds 11-14, respectively. Compound 10 was cyclized also with phenacyl cyanide, ylidenemalnnonitriles to afford the products 15-20, respectively. On the other hand, compound 10 was cyclized with 3-[bis(methylthio)methylene]pentane-2,4- or 1,1-dicyano 2,2-dimethylthioethylene to give the corresponding compounds 22 and 23 which in turn were reacted with some compounds containing active methylene groups to afford the corresponding compounds 24-27, respectively. The biological activities of some selected compounds were given. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(00)00090-2
• 作为产物：
  描述：

  3-Chlorochromeno[2,3-c]pyrazole 在 一水合肼 作用下， 以 正丁醇 为溶剂， 反应 52.0h， 生成 3-(2H-9-Oxa-2,3,10,10a-tetraaza-pentaleno[1,2-b]naphthalen-1-ylidene)-pentane-2,4-dione
  参考文献：
  名称：

  Synthesis and biological studies of some benzopyrano[2,3-c]pyrazole derivatives

  摘要：

  3-Chlorobenzopyrano[2,3-c]pyrazole (2) was prepared and reacted with sodium azide to give compound 3, whereas its reaction with benzoyl hydrazide, ethyl glycinate, anthranilic acid or o-phenylenediamine afforded the products 4-7, respectively. Compounds 8 and 9 were synthesized by the reaction of compound 2 with 2-mercaptobenzothiazole or piperidine. 3-Hydrazinobenzopyrano[2,3-c]pyrazole (10) was obtained and subjected to cyclization with different reagents such as CS,, benzoic acid, acetyl acetone and diethyl malonate to give compounds 11-14, respectively. Compound 10 was cyclized also with phenacyl cyanide, ylidenemalnnonitriles to afford the products 15-20, respectively. On the other hand, compound 10 was cyclized with 3-[bis(methylthio)methylene]pentane-2,4- or 1,1-dicyano 2,2-dimethylthioethylene to give the corresponding compounds 22 and 23 which in turn were reacted with some compounds containing active methylene groups to afford the corresponding compounds 24-27, respectively. The biological activities of some selected compounds were given. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(00)00090-2