3,6-二甲基-1,8-(3,5-二甲基-1-吡唑基)-3,6-二氮杂辛烷 | 139775-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3,6-二甲基-1,8-(3,5-二甲基-1-吡唑基)-3,6-二氮杂辛烷
• 英文名称: 3,6-dimethyl-1,8-(3,5-dimethyl-1-pyrazolyl)-3,6-diazaoctane
• 英文别名: N,N'-bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N,N'-dimethylethane-1,2-diamine
• CAS: 139775-87-4
• 化学式: C₁₈H₃₂N₆
• 分子量: 332.492
• InChiKey: AXSQQILPXQJXPQ-UHFFFAOYSA-N

物化性质

• 沸点：
  450.8±45.0 °C(Predicted)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  24
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  42.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,6-二甲基-1,8-(3,5-二甲基-1-吡唑基)-3,6-二氮杂辛烷 、 cobalt(II) chloride 在 triethylorthoformate 作用下， 以 乙醇 为溶剂， 生成 Co2(3,6-dimethyl-1,8-(3,5-dimethyl-1-pyrazolyl)-3,6-diazaoctane)Cl4
  参考文献：
  名称：

  Transition metal complexes of two related pyrazole containing ligands:3,6-dimethyl-1,8-(3,5-dimethyl-1-pyrazolyl)-3,6-diazaoctane (ddad) and 1,4-bis(2-ethyl-(3,5-dimethyl-1-pyrazolyl))-piperazine (bedp). Synthesis, spectroscopy and X-ray structures

  摘要：

  Several coordination compounds with the ligand 3,6-dimethyl-1,8-(3,5-dimethyl-1-pyrazolyl)-3,6-diazaoctane (ddad) were obtained: (Cu, Ni)(ddad)(BF4)2, Co(ddad)(H2O)(BF4)2, (Co, Ni, Cu, Zn)2(ddad)Cl4, Co3(ddad)2(NCS)6 and Cu2(ddad)(NCS)3. Five X-ray structures were obtained, viz. of [Cu(ddad)](BF4)2, [Ni(ddad)](BF4)2, Ni(ddad)(NCS)2, [Ni(bedp)](H2O)(BF4)2 and [Cu(bedp)](H2O)(BF4)2, but the data did not allow the calculation of very accurate bond lengths. However, the basic coordination geometries were obtained in all cases. The coordination by the ligands is square planar, while Ni(ddad)(NCS)2 contains additional trans coordinating thiocyanate anions. The asymmetric unit of [Cu(ddad)](BF4)2 contains two almost identical [Cu(ddad)]2+ species. The coordination of the copper atoms in both molecules is intermediate between tetrahedral and square planar. One molecule [Cu(ddad)]2+ is the (R,R) diastereoisomer of the ligand and the other is the (S,S) diastereoisomer. The chloride compounds are, except for Ni(II), all dinuclear with MN2Cl2 chromophores. The nickel(II) compound contains square planar Ni(ddad)2+ cations and tetrahedral NiCl4(2-) anions. The thiocyanate compound of Ni(II), which is isomorphous with the corresponding Zn(II) compound, has octahedral MN2N2'N2" chromophores. The cobalt compound crystallizes as [Co(ddad)(NCS)]2Co(NCS)4 with five coordinate cobalt in the cation. With copper thiocyanate ddad forms the mixed-valence compound Cu2(ddad)(NCS)3, with [Cu(ddad)]2+ and [Cu(NCS)3]2-. With the ligand, 1,4-bis(2-ethyl-(3,5-dimethyl-1-pyrazolyl))-piperazine (bedp) the compounds [(Ni, Cu)(bedp)](H2O)(BF4)2, (Ni, Co)(bedp)(NCS)2, Zn2(bedp)(NCS)4, (Ni, Co, Cu, Zn)2(bedp)Cl4 and Cu2(bedp)(NCS)3 were obtained. The chloride compounds form dinuclear compounds (similar to ddad) with MN2Cl2 chromophores. However, in addition to the green form of [Ni(bedp)][NiCl4] a purple isomer Ni2(bedp)Cl4, with a tetrahedral NiN2Cl2 chromophore, was obtained. The ligand field spectra of Ni(bedp)(NCS)2 and the isomorphous cobalt compound show typical octahedral chromophores. With copper thiocyanate a mixed-valence compound was formed, with a structure likely to be similar to the corresponding ddad compound, viz. [Cu(II)(bedp)][Cu(I)(SCN)3].

  DOI：

  10.1016/s0020-1693(00)80196-6

文献信息

• Synthesis of new palladium(II) complexes containing tetradentate-nitrogen donor ligands: Combined structural studies by NMR spectroscopy and X-ray crystallography
  作者：Mònica Espinal、Josefina Pons、Jordi García-Antón、Xavier Solans、Mercè Font-Bardia、Josep Ros

  DOI：10.1016/j.ica.2007.11.011

  日期：2008.6

  Treatment of the tetradentate (N N' N' N) N-alkylaminopyrazole ligands 3,6-dimethyl-1,8-(3,5-dimethyl-1-pyrazolyl)-3,6-diazaoctane (ddad) and 1,4-bis[2-(3,5-dimethyl-1-pyrazolyl)ethyl] piperazine (bedp) with [PdCl(2)(CH(3)CN)(2)] in a 1:1 M/L ratio in acetonitrile produces [Pd(2)Cl(4)(L)] and [PdCl(2)(L)] (L = ddad and bedp). Treatment of the corresponding complex [PdCl(2)(L)] (L = ddad, bedp) in the presence of AgBF(4) in CH(2)Cl(2)/methanol (2:1) or NaBF(4) in acetonitrile gives [Pd(L)](BF(4))(2). The Pd(II) complexes have been characterised by elemental analyses, conductivity measurements, IR and (1)H and (13)C(1)H} NMR spectroscopies when possible. The X-ray structure of the complex [Pd(ddad)]Cl(2) center dot 3H(2)O has been determined. The Pd(II) is coordinated to the ddad ligand by two nitrogen atoms of pyrazolyl groups and two nitrogen atoms of the amine groups, in a slightly distorted square-planar geometry. (C) 2007 Elsevier B.V. All rights reserved.