3-(3-methoxy-2-nitro-phenyl)-3-oxo-propionic acid ethyl ester | 195529-67-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(3-methoxy-2-nitro-phenyl)-3-oxo-propionic acid ethyl ester
• 英文别名: 3-(3-Methoxy-2-nitro-phenyl)-3-oxo-propionsaeure-aethylester；Ethyl 3-(3-methoxy-2-nitrophenyl)-3-oxopropanoate
• CAS: 195529-67-0
• 化学式: C₁₂H₁₃NO₆
• 分子量: 267.238
• InChiKey: XIYSJNUDHLUCLO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  98.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(3-methoxy-2-nitro-phenyl)-3-oxo-propionic acid ethyl ester 在 镍 氢气 、 溶剂黄146 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 作用下， 以 乙醇 为溶剂， 生成 12-cyclopropyl-9,10,11-trifluoro-4-methoxy-5H-quinolino[4,3-b]quinoline-6,7-dione
  参考文献：
  名称：

  Dibenzo[1,6]naphthyridindiones as modified quinolone antibacterials

  摘要：

  A series of dibenzo[1,6]naphthyridindiones, synthesized as modified quinolones, in which the usual carboxylic group was replaced by a heterocyclic amide function, was evaluated for antibacterial activity. None of the target compounds showed any significant antibacterial activity. Semiempirical molecular orbital AM1 calculations allowed us to hypothesize that the lack of activity could depend on amide tautomeric equilibrium. (C) Elsevier, Paris.

  DOI：

  10.1016/s0223-5234(99)80014-2
• 作为产物：
  描述：

  3-甲氧基-2-硝基苯甲酸 在 五氯化磷 、 氨 作用下， 生成 3-(3-methoxy-2-nitro-phenyl)-3-oxo-propionic acid ethyl ester
  参考文献：
  名称：

  Studies on Amino Acids. IV. The Synthesis of 3-Hydroxykynurenine

  摘要：

  DOI：

  10.1021/ja01148a125

文献信息

• Studies on Amino Acids. IV. The Synthesis of 3-Hydroxykynurenine
  作者：Munio Kotake、Takeo Sakan、Siro Senoh

  DOI：10.1021/ja01148a125

  日期：1951.4
• Dibenzo[1,6]naphthyridindiones as modified quinolone antibacterials
  作者：Violetta Cecchetti、Arnaldo Fravolini、Stefano Sabatini、Oriana Tabarrini、Tao Xin

  DOI：10.1016/s0223-5234(99)80014-2

  日期：1998.11

  A series of dibenzo[1,6]naphthyridindiones, synthesized as modified quinolones, in which the usual carboxylic group was replaced by a heterocyclic amide function, was evaluated for antibacterial activity. None of the target compounds showed any significant antibacterial activity. Semiempirical molecular orbital AM1 calculations allowed us to hypothesize that the lack of activity could depend on amide tautomeric equilibrium. (C) Elsevier, Paris.