[5-(4-Bromo-butyl)-biphenyl-2-yl]-carbamic acid ethyl ester | 866403-66-9

• 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: [5-(4-Bromo-butyl)-biphenyl-2-yl]-carbamic acid ethyl ester
• 英文别名: ethyl N-[4-(4-bromobutyl)-2-phenylphenyl]carbamate
• CAS: 866403-66-9
• 化学式: C₁₉H₂₂BrNO₂
• 分子量: 376.293
• InChiKey: MYYHENBYLRMTBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [5-(4-Bromo-butyl)-biphenyl-2-yl]-carbamic acid ethyl ester 在 phosphorus pentoxide 、 三氯氧磷 作用下， 以79%的产率得到2-(4-Bromo-butyl)-5H-phenanthridin-6-one
  参考文献：
  名称：

  4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors

  摘要：

  We have shown that a 4-phenyl-1,2,3,6-tetrahydropyridine fragment plays an important role in improving inhibitory potency against poly(ADP-ribose) polymerise-1 (PARP-1). Various benzamide analogues linked with this fragment via alkyl spacers have been prepared and evaluated. As a result, some of them have been found to be highly potent PARP-1 inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.094
• 作为产物：
  描述：

  [4-(4-Hydroxy-butyl)-phenyl]-carbamic acid ethyl ester 在 四(三苯基膦)钯 、 溴 、 sodium acetate 、 三溴化磷 、 sodium carbonate 、 溶剂黄146 作用下， 以 乙二醇二甲醚 、 乙酸乙酯 为溶剂， 生成 [5-(4-Bromo-butyl)-biphenyl-2-yl]-carbamic acid ethyl ester
  参考文献：
  名称：

  4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors

  摘要：

  We have shown that a 4-phenyl-1,2,3,6-tetrahydropyridine fragment plays an important role in improving inhibitory potency against poly(ADP-ribose) polymerise-1 (PARP-1). Various benzamide analogues linked with this fragment via alkyl spacers have been prepared and evaluated. As a result, some of them have been found to be highly potent PARP-1 inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.094