<4-<2-(diethylamino)ethoxy>phenyl>acetonitrile | 92373-69-8

• 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: <4-<2-(diethylamino)ethoxy>phenyl>acetonitrile
• 英文别名: 2-(4-(2-(diethylamino)ethoxy)phenyl)acetonitrile；p-(2-Diethylamino-ethoxy)-phenylacetonitril；{4-[2-(Diethylamino)ethoxy]phenyl}acetonitrile；2-[4-[2-(diethylamino)ethoxy]phenyl]acetonitrile
• CAS: 92373-69-8
• 化学式: C₁₄H₂₀N₂O
• mdl: MFCD00045625
• 分子量: 232.326
• InChiKey: YHEDWNVQINYMSD-UHFFFAOYSA-N

物化性质

• 沸点：
  362.9±27.0 °C(Predicted)
• 密度：
  1.012±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  <4-<2-(diethylamino)ethoxy>phenyl>acetonitrile 在 氢氧化钾 potassium carbonate 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 2.08h， 生成
  参考文献：
  名称：

  取代的α-苯基肉桂腈季铵盐的合成与性能

  摘要：

  DOI：

  10.1021/je00049a032
• 作为产物：
  描述：

  对甲氧基苯乙腈 在 乙醇 、 sodium ethanolate 、 吡啶盐酸盐 作用下， 生成 <4-<2-(diethylamino)ethoxy>phenyl>acetonitrile
  参考文献：
  名称：

  一些低胆固醇的2,3-二苯甲基丙烯腈。

  摘要：

  DOI：

  10.1021/jm00334a025

文献信息

• Multivariate analysis by the minimum spanning tree method of the structural determinants of diphenylethylenes and triphenylacrylonitriles implicated in estrogen receptor binding, protein kinase C activity, and MCF7 cell proliferation
  作者：Jean Christophe Dore、Jacques Gilbert、Eric Bignon、Andre Crastes de Paulet、Tiiu Ojasoo、Michel Pons、Jean Pierre Raynaud、Jean Francois Miquel

  DOI：10.1021/jm00081a021

  日期：1992.2

  The response profiles of 36 para-substituted diphenylethylenes (DPEs) and triphenylacrylonitriles (TPEs) have been compared by multivariate analysis. The responses measured were (a) relative binding affinity (RBA) for the cytosol estrogen receptor (ER), (b) ability to promote the growth of the human MCF7 breast cancer cell-line, (c) cytotoxicity in MCF7 cells, and (d) ability to stimulate or inhibit protein kinase C (PKC) III activity under three different conditions of enzyme activation. The prime object of the analysis was to observe the simultaneous influence of diverse combinations of substituents on all these in vitro responses. To do this, the minimum spanning tree (MST) method was used to organize the molecules into a network in which proximate molecules are closely related with regard to their responses whereas remote molecules are distinct. The MST of this population of molecules had four main branches. E2 and its TPE mime were located in a central position within the trunk whereas the tips of the branches tended toward molecules of different specificity, i.e., cytotoxic molecules that bind to ER and interfere with PKC, noncytotoxic molecules that also bind to ER and interfere with PKC but promote cell growth, molecules that also bind to ER and interfere with PKC but promote cell growth, molecules only active on PKC, and molecules active on all parameters except PKC stimulation. A parallel MST analysis of the relationships among the response parameters themselves confirmed previous conclusions: For this population of molecules, RBAs for ER are fairly closely related to ability to promote MCF7 cell growth and only little to cytotoxicity (Bignon et al. J. Med. Chem. 1989, 32, 2092). Cytotoxicity is much more clearly correlated with inhibition of diacylglcerol-stimulated PKC activity than with RBAs for ER. PKC inhibition differs substantially depending upon whether the substrate is H-1 histone or protamine sulfate.
• STEWART J. T.; KIM M., J. CHEM. AND ENG. DATA, 32,(1987) N 3, 387-389
  作者：STEWART J. T.、 KIM M.

  DOI：——

  日期：——
• WO2022/196927
  申请人：——

  公开号：——

  公开（公告）日：——
• Some Hypocholesteremic 2,3-Diphenylacrylonitriles¹
  作者：G. M. K. Hughes、P. F. Moore、R. B. Stebbins

  DOI：10.1021/jm00334a025

  日期：1964.7
• Synthesis and properties of quaternary ammonium salts of substituted .alpha.-phenylcinnamonitriles
  作者：James T. Stewart、Myungsoo Kim

  DOI：10.1021/je00049a032

  日期：1987.7