diethyl 2-(((4-chloro-2-fluorophenyl)amino)methylene)malonate | 185012-16-2

• 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: diethyl 2-(((4-chloro-2-fluorophenyl)amino)methylene)malonate
• 英文别名: 2-[(4-Chloro-2-fluoro-phenylamino)-methylene]-malonic acid diethyl ester；Diethyl 2-[(4-chloro-2-fluoroanilino)methylene]malonate；diethyl 2-[(4-chloro-2-fluoroanilino)methylidene]propanedioate
• CAS: 185012-16-2
• 化学式: C₁₄H₁₅ClFNO₄
• 分子量: 315.729
• InChiKey: STYQBWBVABOAMX-UHFFFAOYSA-N

物化性质

• 沸点：
  350.7±42.0 °C(Predicted)
• 密度：
  1.310±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 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：
  6

反应信息

• 作为反应物：
  描述：

  diethyl 2-(((4-chloro-2-fluorophenyl)amino)methylene)malonate 在 diphenyl ether-biphenyl eutectic 、 potassium carbonate 作用下， 反应 2.5h， 生成 6-Chloro-1-ethyl-8-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester
  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：

  4-氯-2-氟苯胺 、 乙氧基甲叉丙二酸二乙酯 生成 diethyl 2-(((4-chloro-2-fluorophenyl)amino)methylene)malonate
  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

文献信息

• [EN] SUBSTITUTED 6- (PYRIMIDIN-4-YL) QUINOLINE COMPOUNDS AS CYCLIN DEPENDENT KINASE INHIBITORS<br/>[FR] COMPOSÉS 6-(PYRIMIDIN-4-YL) QUINOLÉIQUES SUBSTITUÉS UTILISÉS COMME INHIBITEURS DE KINASE DÉPENDANTE DES CYCLINES
  申请人：[en]BEIGENE , LTD.

  公开号：WO2023208173A1

  公开（公告）日：2023-11-02

  This disclosure provides compounds containing 6- (pyrimidin-4-yl) quinoline structure, the use thereof for selectively inhibiting the activity of CDK4, and pharmaceutical compositions comprising the compounds as treatment of various diseases including cancer.
• An NMR Study of Halogenated 1,4-Dihydro-1-ethyl-4-oxoquinoline-3-carboxylates
  作者：B. Podányi、G. Keresztúri、L. Vasvári-Debreczy、I. Hermecz、G. Tóth

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

  日期：1996.11

  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.