3-(辛基氨基)丙腈 | 29504-89-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-(辛基氨基)丙腈
• 英文名称: N-(β-Cyanethyl)-octylamin
• 英文别名: N-octyl-β-alanine nitrile；3-Octylamino-propionitril；3-Octylamino-propionsaeure-nitril；N-Octyl-β-alanin-nitril；3-(octylamino)propiononitrile；3-(Octylamino)propionitrile；3-(octylamino)propanenitrile
• CAS: 29504-89-0
• 化学式: C₁₁H₂₂N₂
• mdl: MFCD00060313
• 分子量: 182.309
• InChiKey: AFXXFNVAHYRPIZ-UHFFFAOYSA-N

物化性质

• 沸点：
  117-120°C 1mm
• 密度：
  0,86 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  35.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  3-(辛基氨基)丙腈 在 乙醇 、 氨 、 镍 作用下， 120.0 ℃ 、7.35 MPa 条件下， 生成 N1-辛基-1,3-丙烷二胺
  参考文献：
  名称：

  4-Thiazolidones. IV. The Preparation of Some 3-Alkylaminoalkyl-2-aryl Derivatives

  摘要：

  DOI：

  10.1021/ja01178a023
• 作为产物：
  描述：

  辛胺 、 丙烯腈 生成 3-(辛基氨基)丙腈
  参考文献：
  名称：

  4-Thiazolidones. IV. The Preparation of Some 3-Alkylaminoalkyl-2-aryl Derivatives

  摘要：

  DOI：

  10.1021/ja01178a023

文献信息

• Aliphatic amino carboxylic and amino phosphonic acids, amino nitriles and amino tetrazoles as cellular rescue agents
  申请人：Dyck E. Lillian

  公开号：US20050159393A1

  公开（公告）日：2005-07-21

  Novel compounds of the formula I are described: wherein: R 1 =(CH 2 ) m CH 3 where m is 0 or an integer in the range from 1 to 16, or an alkenyl, alkynyl, alkoxy, alkylthio, or alkyl sulfinyl group having from 2 to 17 carbon atoms, R 2 =H, CH 3 or CH 2 CH 3 R 3 =H or CH 3 R 4 =H or CH 3 R 5 =lower alkyl having from 1 to 5 carbon atoms n is an integer in the range from 1 to 3, and X is carboxyl (COOH) or carbalkoxy (COOR 5 ), cyano (C≡N), phosphonic acid (PO 3 H 2 ), phosphonate ester (PO 3 [R 5 ] 2 ) or 5-tetrazole, and pharmaceutically acceptable salts thereof. Preferably, the compounds are optically pure enantiomers of the R- or S-configuration in which R 3 =R 4 =R 5 =H, R 2 =CH 3 and R 1 is a saturated aliphatic chain of one to five carbon atoms. The compounds are useful as cellular rescue agents.

  描述了公式I的新化合物：其中：R1=(CH2)mCH3，其中m为0或在1到16范围内的整数，或者为具有2到17个碳原子的烯基、炔基、烷氧基、烷基硫醚或烷基亚砜基团，R2=H、CH3或CH2CH3，R3=H或CH3，R4=H或CH3，R5=具有1到5个碳原子的低碳基，n为1到3范围内的整数，X为羧基（COOH）或羧酰氧基（COOR5）、氰基（C≡N）、膦酸（PO3H2）、膦酸酯（PO3[R5]2）或5-四唑，并且其药学上可接受的盐。优选，这些化合物是R-或S-构型的光学纯对映体，其中R3=R4=R5=H，R2=CH3，R1是由一到五个碳原子组成的饱和脂肪链。这些化合物可用作细胞救助剂。
• Ruthenium (II) β-diketimine as hydroamination catalyst, crystal structure and DFT computations
  作者：Sara Dindar、Ali Nemati Kharat、Barzin Safarkoopayeh、Alireza Abbasi

  DOI：10.1007/s11243-021-00456-6

  日期：2021.6

  reaction yield, and on the other hand, electron-donating group (CH3) has the opposite effect. In addition, crystal structure of [Ru(p-cymen)Cl(LH,Cl)] was determined by single X-ray crystallography. Hirshfeld surface analysis has been performed to determine the dominate interactions in molecular crystal. Furthermore, density functional, QTAIM and energy calculations have been carried out, to get the detailed

  合成了一种新的含β-二酮基配体的半三明治钌（II）配合物，并将其用于丙烯腈与芳香族和脂肪族胺的加氢胺化反应。将制备的配合物的催化活性与一系列β-二酮基配体的钌配合物进行了比较，并研究了这些配体的电子和空间性质对其配合物催化活性的影响。用（CF 3）作为吸电子基团取代β-二酮亚胺的α位上的H原子导致反应产率降低，另一方面，给电子基团（CH 3）具有相反的作用。另外，[Ru（p -cymen）Cl（LH，Cl）]通过单X射线晶体学测定。已经进行了Hirshfeld表面分析，以确定分子晶体中的主要相互作用。此外，已经进行了密度泛函，QTAIM和能量计算，以深入了解标题化合物的电子和键合特性。
• Photocatalyzed [2 + 2 + 2]-Cycloaddition of Nitriles with Acetylene:  An Effective Method for the Synthesis of 2-Pyridines under Mild Conditions
  作者：Barbara Heller、Bernd Sundermann、Helmut Buschmann、Hans-Joachim Drexler、Jingsong You、Ulrike Holzgrabe、Eberhard Heller、Günther Oehme

  DOI：10.1021/jo011032n

  日期：2002.6.1

  The photocatalyzed [2 + 2 + 2]-cycloaddition of nitriles with 2 equiv of acetylene to 2-pyridines can be carried out under mild conditions and represents a valuable extension to common synthetical methods. For the ideal wavelength range (350-500 nm), lamps as well as sunlight can be used. Working at room temperature and in organic solvents such as toluene or hexane as well as in water gives satisfying results in many cases. However, it is also possible to vary the solvent and the reaction temperature of the photocatalyzed synthesis and to choose, with respect to the specific substrate, specific requirements for this particular reaction and general requirements of the method. This simple and selective method derives its potential mainly from the large variety of applicable nitriles. Suitable substrates include (functionalized) aliphatic and aromatic nitriles as well as cyanamides derived from secondary amines.
• Butskus,P.F. et al., Journal of Organic Chemistry USSR (English Translation), 1968, vol. 4, p. 2048 - 2049
  作者：Butskus,P.F. et al.

  DOI：——

  日期：——
• HYDROXAMIC AND CARBOXYLIC ACID DERIVATIVES HAVING MMP AND TNF INHIBITORY ACTIVITY
  申请人：Darwin Discovery Limited

  公开号：EP1030836A1

  公开（公告）日：2000-08-30

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