Methyl 4-{2-[(4-nitrophenyl)carbonyl]hydrazinyl}-4-oxobutanoate | 304453-65-4

• 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: Methyl 4-{2-[(4-nitrophenyl)carbonyl]hydrazinyl}-4-oxobutanoate
• 英文别名: methyl 4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
• CAS: 304453-65-4
• 化学式: C₁₂H₁₃N₃O₆
• 分子量: 295.252
• InChiKey: JWENPEDMEMMUPY-UHFFFAOYSA-N

物化性质

• 沸点：
  578.4±50.0 °C(Predicted)
• 密度：
  1.360±0.06 g/cm3(Predicted)
• 溶解度：
  >44.3 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Methyl 4-{2-[(4-nitrophenyl)carbonyl]hydrazinyl}-4-oxobutanoate 在 四磷十氧化物 、 硫酸 、 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 14.0h， 生成 methyl 3-(4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)propanoate
  参考文献：
  名称：

  Design and synthesis of potent carboxylic acid DGAT1 inhibitors with high cell permeability

  摘要：

  A series of potent carboxylic acid DGAT1 inhibitors with high permeability were developed from a virtual screening hit. Strategies were employed to reduce Pgp substrate recognition and increase passive permeability, resulting in the discovery of a series showing good inhibition of cellular triglyceride synthesis. The mutagenic potential of prospective metabolites was evaluated in the Ames assay, and one aniline was shown to be devoid of mutagenicity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.050
• 作为产物：
  描述：

  4-硝基苯酰肼 、 丁二酸单甲酯酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Methyl 4-{2-[(4-nitrophenyl)carbonyl]hydrazinyl}-4-oxobutanoate
  参考文献：
  名称：

  Design and synthesis of potent carboxylic acid DGAT1 inhibitors with high cell permeability

  摘要：

  A series of potent carboxylic acid DGAT1 inhibitors with high permeability were developed from a virtual screening hit. Strategies were employed to reduce Pgp substrate recognition and increase passive permeability, resulting in the discovery of a series showing good inhibition of cellular triglyceride synthesis. The mutagenic potential of prospective metabolites was evaluated in the Ames assay, and one aniline was shown to be devoid of mutagenicity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.050

文献信息

• Design and synthesis of potent carboxylic acid DGAT1 inhibitors with high cell permeability
  作者：Ustav Bali、Oscar Barba、Graham Dawson、William T. Gattrell、James G. Horswill、David A. Pan、Martin J. Procter、Chrystelle M. Rasamison、Colin P. Sambrook Smith、Amanda Taylor-Warne、Philippe Wong-Kai-In

  DOI：10.1016/j.bmcl.2011.12.050

  日期：2012.1

  A series of potent carboxylic acid DGAT1 inhibitors with high permeability were developed from a virtual screening hit. Strategies were employed to reduce Pgp substrate recognition and increase passive permeability, resulting in the discovery of a series showing good inhibition of cellular triglyceride synthesis. The mutagenic potential of prospective metabolites was evaluated in the Ames assay, and one aniline was shown to be devoid of mutagenicity. (C) 2011 Elsevier Ltd. All rights reserved.