ethyl N-[6-chloro-3-cyano-4-(4-fluorophenyl)-4H-benzo[h]chromen-2-yl]methanimidate | 496855-11-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: ethyl N-[6-chloro-3-cyano-4-(4-fluorophenyl)-4H-benzo[h]chromen-2-yl]methanimidate
• CAS: 496855-11-9
• 化学式: C₂₃H₁₆ClFN₂O₂
• 分子量: 406.844
• InChiKey: ZETDSIAFEMVCCD-UHFFFAOYSA-N

物化性质

• 沸点：
  523.8±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  54.61
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl N-[6-chloro-3-cyano-4-(4-fluorophenyl)-4H-benzo[h]chromen-2-yl]methanimidate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 0.75h， 以84%的产率得到8-Chloro-11-(4-fluorophenyl)-13-imino-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-amine
  参考文献：
  名称：

  Synthesis of halogen derivatives of benzo[h]chromene and benzo[a]anthracene with promising antimicrobial activities

  摘要：

  The synthesis of novel 7-(4-halophenyl)-8,9-dihydro-7H-12-oxa-9,11-diaza-benzo[a]anthracene derivatives has been reported. The key intermediate 3-amino-9-chloro-1-(4-halophenyl)-1H-benzo[h]chromene-2-carbonitrile (3) was obtained by treating 4-halobenzylidenmalononitriles (la-c) and ethyl 4-halobenzylidenmalonates (1d-f) with 4-chloro-1-naphthol (2) in ethanolic piperidine solution. Antimicrobial activity was shown for most of the synthesized compounds. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0014-827x(02)01263-6
• 作为产物：
  描述：

  2-(4-氟亚苄基)-丙二腈 在 哌啶 、 乙酸酐 作用下， 以 乙醇 为溶剂， 反应 4.25h， 生成 ethyl N-[6-chloro-3-cyano-4-(4-fluorophenyl)-4H-benzo[h]chromen-2-yl]methanimidate
  参考文献：
  名称：

  Synthesis of halogen derivatives of benzo[h]chromene and benzo[a]anthracene with promising antimicrobial activities

  摘要：

  The synthesis of novel 7-(4-halophenyl)-8,9-dihydro-7H-12-oxa-9,11-diaza-benzo[a]anthracene derivatives has been reported. The key intermediate 3-amino-9-chloro-1-(4-halophenyl)-1H-benzo[h]chromene-2-carbonitrile (3) was obtained by treating 4-halobenzylidenmalononitriles (la-c) and ethyl 4-halobenzylidenmalonates (1d-f) with 4-chloro-1-naphthol (2) in ethanolic piperidine solution. Antimicrobial activity was shown for most of the synthesized compounds. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0014-827x(02)01263-6