methyl-2-(1-methyl-2’-amino-ethane)amino-1-cyclopentene dithiocarboxylate | 1173199-06-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: methyl-2-(1-methyl-2’-amino-ethane)amino-1-cyclopentene dithiocarboxylate
• 英文别名: methyl-2-(1-methyl-2′-aminoethane) amino-1-cyclopentenedithiocarboxylate；methyl 2-(1-methyl-2-aminoethane)amino-1-cyclopentenedithiocarboxylate；methyl 2-((1-aminopropan-2-yl)amino)cyclopent-1-ene-1-carbodithioate；methyl 2-(1-aminopropan-2-ylamino)cyclopentene-1-carbodithioate
• CAS: 1173199-06-8
• 化学式: C₁₀H₁₈N₂S₂
• 分子量: 230.398
• InChiKey: UEKPYGVKIHZGRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  95.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-羟基-5-甲氧基苯甲醛 、 methyl-2-(1-methyl-2’-amino-ethane)amino-1-cyclopentene dithiocarboxylate 以 甲醇 为溶剂， 生成 methyl 2-{[1-methyl-2-(2-hydroxy-5-methoxyphenyl)methylidynenitrilo]ethyl}amino-1-cyclopentenedithiocarboxylate
  参考文献：
  名称：

  锡（IV）席夫碱配合物：合成，热力学和抗菌研究，实验和理论研究

  摘要：

  已经合成了一系列的五个配位的二有机锡（IV）不对称席夫碱配合物。这些配合物的结构确定和表征是基于UV-Vis，IR，（1 H和119 Sn）NMR光谱以及元素分析进行​​的。配体的结合位点通过红外光谱测量来鉴定。在DFT级别进行了计算分析，以研究其电子和分子结构。计算了分子几何结构，红外振动频率，HOMO-LUMO能隙，偶极矩，Mulliken电荷，HF能量。理论结果与报道的实验数据一致。筛选席夫碱配体和合成的锡（IV）配合物针对不同细菌菌株的体外生长抑制活性。结果表明，该配合物表现出比配体更好的抗菌活性。还使用UV-Vis分光光度滴定法在恒定离子强度（I = 0.1 M NaClO 4）和25 oC下，使用UV-Vis分光光度滴定法测量了以Me 2 SnCl 2为受体的Schiff碱作为供体的热力学形成常数。关键词：锡（Ⅳ）配合物，热力学参数，生物活性，计算分析。化学 Soc。埃塞俄比亚。2019，33（1），77-90

  DOI：

  10.4314/bcse.v33i1.8
• 作为产物：
  描述：

  Methyl 2-[2-[(2-methylsulfanylcarbothioylcyclopenten-1-yl)amino]propylamino]cyclopentene-1-carbodithioate 以 水 为溶剂， 生成 methyl-2-(1-methyl-2’-amino-ethane)amino-1-cyclopentene dithiocarboxylate
  参考文献：
  名称：

  固定在硅胶上的[Cu（cdsalMeen）]：一种高效的“ Click” [3 + 2] Huisgen环加成催化剂

  摘要：

  摘要描述了一种简便，简单的方案，用于将有机叠氮化物与末端炔烃“点击”环加成，并通过固定化[Cu（cdsalMeen）]作为新的便捷非均相催化剂催化末端炔烃。在这种合成方法中，[Cu（cdsalMeen）]-SiO 2在抗坏血酸和THF / H 2 O（2：1）的存在下催化不同官能化的β-叠氮基醇和炔烃的1,3-偶极Huisgen环加成反应。，V / V）。使用[Cu（cdsalMeen）]-SiO 2可得到良好至优异的β-羟基三唑烷基衍生物。批准将[Cu（cdsalMeen）]固定在二氧化硅上是一种化学和热稳定的催化剂，可以在许多连续试验中重复使用而其反应性没有明显下降。 图形概要

  DOI：

  10.1007/s13738-016-0999-3

文献信息

• Copper Schiff base complex as a new immobilized heterogeneous catalyst: experimental, theoretical, biological and docking study
  作者：Elham Zarenezhad、Sheida Esmaielzadeh、Somayeh Behrouz、Leila Emami

  DOI：10.1007/s13738-020-02024-8

  日期：2021.2

  Abstract The novel copper(II) Schiff base complex was synthesized. Density functional theory calculations at the B3LYP (6-311G**/LANL2DZ) level of theory have been carried out to investigate the structure and geometry of the Schiff base ligand and its copper complex. IR spectra data (experimental and theoretical) show that the ligand Schiff base is coordinated to the copper ion in a bi-negative tetradentate

  摘要 合成了新型铜（II）席夫碱配合物。已经进行了B3LYP（6-311G ** / LANL2DZ）理论水平的密度泛函理论计算，以研究席夫碱配体及其铜配合物的结构和几何形状。红外光谱数据（实验和理论数据）表明，配体席夫碱以双负四齿方式与NNOS供体位点与铜离子配位。从理论数据来看，发现该复合物的几何结构是扭曲的正方形平面。接下来，描述了通过将[CuL]固定在二氧化硅上来合成1、2、3-三唑衍生物的安全，有效和改进的方法。在新型铜（I）的存在下，末端炔烃与有机叠氮化物反应通过在室温下于H 2 O / THF中原位还原铜（II） Schiff碱与抗坏血酸的催化剂制备。而且，固定在二氧化硅上的[CuL]被批准为化学和热稳定的催化剂，可以重复使用多次，而催化活性没有明显损失。研究了标题化合物对白色念珠菌（ATCC 10231），克鲁斯念珠菌（ATCC 6258）和黑曲霉（ATCC 16404）的
• Nickel(II) complexes of the unsymmetrical tetradentate Schiff base of methyl-2-(N-2′-aminoethane), (1-methyl-2′-aminoethane), (3-aminopropylamino)cyclopentenedithiocarboxylate: Synthesis, characterization, thermodynamic and computational studies
  作者：Sheida Esmaielzadeh、Leila Azimian、Khadijeh Shekoohi、Hadi Esfandiari、Mozaffar Asadi、Zohreh Zare、Ayoub Rahmani Nejad、Khosro Mohammadi

  DOI：10.1016/j.ica.2013.05.001

  日期：2013.8

  Five new unsymmetrical Schiff bases containing NNOS coordination sphere and their Ni(II) complexes, NiLX (where X = 1-5, and L-1 = methyl-2-N-[2-(acetone)triflourolidynenitrilo]ethyliamino-1-cyclopentenedithi-ocarboxylate, L-2 = methyl-2-N-[2-(acetone)ethylidyneni-trilolethyliamino-1-cyclopentenedithiocarboxylate, L-3 = methyl-2-N-[2-(acetone)phenylidy-nenitrilo]ethyl}amino-1-cyclopentenedithiocarboxylate, L-4 = methyl-2-[1-methyl-2-(ace-tone)ethylidynenitrilo]ethyl}amino-1-cyclopentenedithiocarboxylate, L-5 = methyl-2-[1-methyl-2-(acetone)ethylidynenitrilo]propyllamino-1-cyclopentenedithiocarboxylate) were synthesized and characterized by different chemical techniques such as elemental analysis, infrared spectra, NMR, mass and UV-Vis spectroscopy. The formation constants and the thermodynamic free energies were measured using UV-Vis spectrophotometry titration for 1:1 complex formation at constant ionic strength 0.01 M (NaClO4), at 25 degrees C in DMF solvent. The trend of the complex formation of the nickel complexes is as follow: NiL2 > NiL3 > NiL1 and NiL4 > NiL2 > NiL5. Also, the GAUSSIAN03 program package was used for calculating of structural, electronic and orbital's properties of the complexes. All calculations were done in gas phase. The DFT calculations supported the experimental formation constant. (C) 2013 Elsevier B.V. All rights reserved.
• Synthesis, Characterization, Spectral Studies, Antibacterial Evaluation, Thermodynamics and DFT Calculations of Dimethyltin(IV) Dichloride Schiff Base
  作者：Sheida Esmaielzadeh、Khadijeh Shekoohi、Mohammad Sharif-Mohammadi、Ghazal Mashhadiagha、Khosro Mohammadi

  DOI：10.17344/acsi.2015.1533

  日期：2015.12.15

  A number of new 1:1 complexes of SnMe(2)Cl(2) with unsymmetrical tetradentate Schiff base ligand with NNOS coordination sphere have been synthesized and fully characterized by a variety of physico-chemical techniques viz. elemental analysis, molar conductivity, (1)H and (119)Sn NMR, IR and mass spectroscopy. IR spectral data show that the fifth coordination position of tin atom is occupied by an oxygen atom of Schiff base ligands. In the light of titled techniques, trigonal bipyramidal geometry around the tin atom is proposed for the synthesized complexes. The in vitro antibacterial activities of the complexes against Staphylococcus aureus and Escherichia Coli have been studied. It was found that they possess significant antibacterial activity. Also, DFT/B3LYP method was used to analyze the electronic structures and study of the geometries. The thermodynamic formation constants of the complexes were determined spectrophotometrically at 25ºC in DMF solvent.