(4-硝基-苯基)-乙酸-(2-溴-乙基酯) | 102495-77-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (4-硝基-苯基)-乙酸-(2-溴-乙基酯)
• 英文名称: (4-nitro-phenyl)-acetic acid-(2-bromo-ethyl ester)
• 英文别名: (4-Nitro-phenyl)-essigsaeure-(2-brom-aethylester)；2-Bromoethyl 2-(4-nitrophenyl)acetate
• CAS: 102495-77-2
• 化学式: C₁₀H₁₀BrNO₄
• 分子量: 288.098
• InChiKey: PYEJJVBXQXBBBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (4-硝基-苯基)-乙酸-(2-溴-乙基酯) 在 三甲基溴硅烷 、 sodium ethanolate 、 sodium hydride 、 三乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 6-ethyl-N-4-methyl-5-(4-nitro-phenyl)-pyrimidine-2,4-diamine
  参考文献：
  名称：

  Optimization of 2,4-diaminopyrimidines as GHS-R antagonists: Side chain exploration

  摘要：

  The synthesis and structure-activity relationships of the 4- and 6-substituents of 2,4-diaminopyrimidine-based growth hormone secretagogue receptor (GHS-R) antagonists are described. Diaminopyrimidines with 6-norbornenyl (4n) and 6-tetrahydrofuranyl (4p) substitutents were found to exhibit potent GHS-R antagonism and good selectivity (similar to 1000-fold) against dihydrofolate reductase. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.012
• 作为产物：
  描述：

  对硝基苯乙酸 在 氯化亚砜 作用下， 生成 (4-硝基-苯基)-乙酸-(2-溴-乙基酯)
  参考文献：
  名称：

  Optimization of 2,4-diaminopyrimidines as GHS-R antagonists: Side chain exploration

  摘要：

  The synthesis and structure-activity relationships of the 4- and 6-substituents of 2,4-diaminopyrimidine-based growth hormone secretagogue receptor (GHS-R) antagonists are described. Diaminopyrimidines with 6-norbornenyl (4n) and 6-tetrahydrofuranyl (4p) substitutents were found to exhibit potent GHS-R antagonism and good selectivity (similar to 1000-fold) against dihydrofolate reductase. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.012

文献信息

• Oxygen Alkylation of Negatively Substituted Esters¹
  作者：Charles O. Parker

  DOI：10.1021/ja01600a036

  日期：1956.10
• Optimization of 2,4-diaminopyrimidines as GHS-R antagonists: Side chain exploration
  作者：Bo Liu、Mei Liu、Zhili Xin、Hongyu Zhao、Michael D. Serby、Christi Kosogof、Lissa T.J. Nelson、Bruce G. Szczepankiewicz、Wiweka Kaszubska、Verlyn G. Schaefer、H. Douglas Falls、Chun Wel Lin、Christine A. Collins、Hing L. Sham、Gang Liu

  DOI：10.1016/j.bmcl.2006.01.012

  日期：2006.4

  The synthesis and structure-activity relationships of the 4- and 6-substituents of 2,4-diaminopyrimidine-based growth hormone secretagogue receptor (GHS-R) antagonists are described. Diaminopyrimidines with 6-norbornenyl (4n) and 6-tetrahydrofuranyl (4p) substitutents were found to exhibit potent GHS-R antagonism and good selectivity (similar to 1000-fold) against dihydrofolate reductase. (C) 2006 Elsevier Ltd. All rights reserved.