6-(4-Hydroxy-phenyl)-5-oxo-hexanenitrile | 744256-33-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 6-(4-Hydroxy-phenyl)-5-oxo-hexanenitrile
• CAS: 744256-33-5
• 化学式: C₁₂H₁₃NO₂
• 分子量: 203.241
• InChiKey: MLORDSHDTFXMTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.09
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-(4-Hydroxy-phenyl)-5-oxo-hexanenitrile 在 PTAB 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 6-Bromo-5-oxo-6-(4-triisopropylsilanyloxy-phenyl)-hexanenitrile
  参考文献：
  名称：

  Estrogen receptor ligands. Part 5: The SAR of dihydrobenzoxathiins containing modified basic side chains

  摘要：

  Dihydrobenzoxathiin analogs (1-11) with modifications on the basic side chain region were prepared and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. The compounds generally maintained a high degree of selectivity for ERalpha over ERbeta, similar to the original lead compound I. Many of the compounds also maintained high potency in the inhibition of human carcinoma MCF-7 cell growth. However, all were less potent in the inhibition of estradiol-triggered uterine growth. This work demonstrates the sensitive nature of modification to the antagonist basic side chain region. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.100
• 作为产物：
  描述：

  4-甲氧基苯乙酰氯 在 吡啶盐酸盐 、 lithium bromide 作用下， 以 四氢呋喃 为溶剂， 生成 6-(4-Hydroxy-phenyl)-5-oxo-hexanenitrile
  参考文献：
  名称：

  Estrogen receptor ligands. Part 5: The SAR of dihydrobenzoxathiins containing modified basic side chains

  摘要：

  Dihydrobenzoxathiin analogs (1-11) with modifications on the basic side chain region were prepared and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. The compounds generally maintained a high degree of selectivity for ERalpha over ERbeta, similar to the original lead compound I. Many of the compounds also maintained high potency in the inhibition of human carcinoma MCF-7 cell growth. However, all were less potent in the inhibition of estradiol-triggered uterine growth. This work demonstrates the sensitive nature of modification to the antagonist basic side chain region. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.100