2-(2-氨基乙氧基)苯腈 | 57276-65-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-(2-氨基乙氧基)苯腈
• 中文别名: 2-(2-氨基乙氧基)苯甲腈
• 英文名称: 2-(2-cyanophenoxy)ethylamine
• 英文别名: 2-(2-Aminoethoxy)benzonitrile
• CAS: 57276-65-0
• 化学式: C₉H₁₀N₂O
• 分子量: 162.191
• InChiKey: IQOAHZWDAUBPNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  59
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  2-(2-氨基乙氧基)苯腈 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 2-{2-[4-Cyano-5-methyl-4-(3,4,5-trimethoxy-phenyl)-hexylamino]-ethoxy}-benzonitrile
  参考文献：
  名称：

  Novel phenoxyalkylamine derivatives. V. Synthesis, .ALPHA.-blocking activity and quantitative structure-activity analysis of .ALPHA.-((phenoxyethylamino)propyl)-.ALPHA.-phenylacetonitrile derivatives.

  摘要：

  合成了α-[(苯氧乙基氨基)丙基]-α-苯基乙腈衍生物，这些衍生物在苯乙腈部分的苯环（A环）上、在四面体碳原子上，以及在苯氧部分的苯环（B环）上，具有不同的取代基，并表现出各种程度的α-阻断活性。采用物理化学取代基参数及回归技术，对活性的变化进行了定性和定量分析。A环上取代基的影响根据其疏水参数的抛物线函数进行合理化。至于四面体碳原子上的取代基，烷基基团被认为是高活性的理想选择。B环上取代基的影响表明，存在一个最佳的疏水条件，并且在邻位的烷氧取代基以及在间位和对位的较小取代基有利于高活性。针对A环和B环取代基变化的综合系列类似物的分析显示，在分子的运输过程中，整个分子的最佳疏水性存在，此外也考虑了上述不同位置特异的结构效应。

  DOI：

  10.1248/cpb.36.4121

文献信息

• Novel urea derivatives, method for preparing same, use thereof as medicines, pharmaceutical compositions and novel use
  申请人：Deprez Pierre

  公开号：US20070173502A1

  公开（公告）日：2007-07-26

  The invention relates to new products of formula (I): in which: Y represents oxygen or sulphur, Z represents C═CH2, CH—CH3 or CH2, R1 represents hydrogen, morpholinyl or the radical. In which the two nitrogen atoms are linear or form a cyclic radical, X represents carbonyl, alkylene or alkenylene, linear or branched, containing at most 6 carbon atoms optionally interrupted by oxygen or sulphur, R4, R5 and R6 represent hydrogen, a protective group of the nitrogen, alkyl, cycloalkyl, aryl and arylalkyl optionally substituted, R2 represents alkyl optionally substituted by aryl, heteroaryl or —NR4R5, R3 represents alkyl, cycloalkyl, aryl, heteroaryl, arylalkyl or heteroarylalkyl optionally substituted, these products being in all isomer forms and the salts, as medicaments.

  本发明涉及公式（I）的新产品： 其中：Y代表氧或硫，Z代表C═CH2，CH—CH3或 ，R1代表氢，吗啡啶基或基团。其中两个氮原子是线性的或形成环状基团，X代表羰基，线性或支链的烷基或烯基，最多含有6个碳原子，可选地被氧或硫中断，R4，R5和R6代表氢，氮的保护基，烷基，环烷基，芳基和芳基烷基，可选地被取代，R2代表烷基，可选地被芳基，杂环芳基或—NR4R5取代，R3代表烷基，环烷基，芳基，杂环芳基，芳基烷基或杂环芳基烷基，可选地被取代，这些产品以所有异构体形式和盐的形式作为药物。
• QSAR study for a novel series of ortho monosubstituted phenoxy analogues of α1-adrenoceptor antagonist WB4101
  作者：Laura Fumagalli、Cristiano Bolchi、Simona Colleoni、Marco Gobbi、Barbara Moroni、Marco Pallavicini、Alessandro Pedretti、Luigi Villa、Giulio Vistoli、Ermanno Valoti

  DOI：10.1016/j.bmc.2005.01.034

  日期：2005.4

  A number of (S)- and (R)-2-[(2-phenoxyethyl)aminomethyl]-1,4-benzodioxanes unsubstituted or ortho monosubstituted at the phenoxy moiety were synthesized and tested in binding assays on the alpha(1a)-AR, alpha(1b)-AR alpha(1d)-AR and the 5-HT1A receptor. The affinity values of the new compounds 1-16 were compared with those of the enantiomers of the 2,6-dimethoxyphenoxy analogue, the well-known alpha(1) antagonist WB4101, finding that the unsubstituted derivative (S)-1 and the o-methyl, the o-t-butyl, the o-fluoro and the o-methoxy derivatives, (S)-2, (S)-4, (S)-8 and (S)-16, respectively, display a significantly specific 5-HT1A affinity, very close, with the exception of (S)-4, to the almost nanomolar one of (S)-WB4101. Otherwise sensible affinity decreases were recorded for the three alpha(1)-AR subtypes. A classical quantitative structure-activity relationship (Hansch) analysis was successfully applied to compounds (S)-1 to (S)-16 and (S)-WB4101 to rationalize such binding data. (c) 2005 Elsevier Ltd. All rights reserved.
• MITANI, KAZUYA;SAKURAI, SHUNICHIRO;SUZUKI, TOSHIHIRO;MORIKAWA, KOJI;KOSHI+, CHEM. AND PHARM. BULL., 36,(1988) N0, C. 4121-4135
  作者：MITANI, KAZUYA、SAKURAI, SHUNICHIRO、SUZUKI, TOSHIHIRO、MORIKAWA, KOJI、KOSHI+

  DOI：——

  日期：——
• US3960878A
  申请人：——

  公开号：US3960878A

  公开（公告）日：1976-06-01
• US4005096A
  申请人：——

  公开号：US4005096A

  公开（公告）日：1977-01-25