NSC137121 | 19056-82-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: NSC137121
• 英文别名: 2,5-Dichlor-anilinomethylen-malonsaeure-diethylester；Diethyl 2-[(2,5-dichloroanilino)methylene]malonate；diethyl 2-[(2,5-dichloroanilino)methylidene]propanedioate
• CAS: 19056-82-7
• 化学式: C₁₄H₁₅Cl₂NO₄
• 分子量: 332.183
• InChiKey: HTNILLDDTMJQDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  377.7±42.0 °C(Predicted)
• 密度：
  1.335±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  NSC137121 在 diphenyl ether-biphenyl eutectic 作用下， 反应 1.0h， 生成 5,8-二氯-4-羟基喹啉-3-羧酸乙酯
  参考文献：
  名称：

  An NMR Study of Halogenated 1,4-Dihydro-1-ethyl-4-oxoquinoline-3-carboxylates

  摘要：

  Ethyl 1,4-dihydro-1-ethyl-4-oxoquinoline-3-carboxylate and 29 of its mono-, di- and tri-fluoro and/or -chloro derivatives were synthesized and their H-1, C-13 and F-19 NMR spectra were recorded. H-1,C-13 and F-19 chemical shifts, J(HH), J(FH), J(CF) and J(FF) coupling constants are reported. The C-13 substituent chemical shift values of the chloro and fluoro substituents were calculated by linear multiple regression.

  DOI：

  10.1002/(sici)1097-458x(199611)34:11<972::aid-omr994>3.0.co;2-9
• 作为产物：
  描述：

  2,5-二氯苯胺 、 乙氧基甲叉丙二酸二乙酯 生成 NSC137121
  参考文献：
  名称：

  An NMR Study of Halogenated 1,4-Dihydro-1-ethyl-4-oxoquinoline-3-carboxylates

  摘要：

  Ethyl 1,4-dihydro-1-ethyl-4-oxoquinoline-3-carboxylate and 29 of its mono-, di- and tri-fluoro and/or -chloro derivatives were synthesized and their H-1, C-13 and F-19 NMR spectra were recorded. H-1,C-13 and F-19 chemical shifts, J(HH), J(FH), J(CF) and J(FF) coupling constants are reported. The C-13 substituent chemical shift values of the chloro and fluoro substituents were calculated by linear multiple regression.

  DOI：

  10.1002/(sici)1097-458x(199611)34:11<972::aid-omr994>3.0.co;2-9