1,4-bis(pyridinio-4-carboxylato)-1,4-dimethylbenzene | 873866-36-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,4-bis(pyridinio-4-carboxylato)-1,4-dimethylbenzene
• 英文别名: 1,4-bis(pyridinyl-4-carboxylato)-1,4-dimethylbenzene；1,4-Bis(4-carboxylatopyridinium-1-methyl)benzene；1-[[4-[(4-carboxylatopyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-carboxylate
• CAS: 873866-36-5
• 化学式: C₂₀H₁₆N₂O₄
• 分子量: 348.358
• InChiKey: MFSHCRATZVTWLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  88
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 1,4-bis(pyridinio-4-carboxylato)-1,4-dimethylbenzene 以 水 为溶剂， 以65%的产率得到Cu(1,4-bis(pyridinio-4-carboxylato)-1,4-dimethylbenzene)2(ClO4)2*4H2O
  参考文献：
  名称：

  Two Cu(II) double betaine coordination polymers with different metal-organic frameworks

  摘要：

  Two new Cu(II) coordination polymers with double betaine ligands have been prepared, and their structures have been characterized by single-crystal X-ray diffraction techniques. The structure of [Cu(L-1)(2)](Clo(4))(2)center dot 2H(2)O 1 (L-1 = 1,3-bis(pyridinio-4-carboxylato)-propane) contains 1-D cationic chains, in which the adjacent Cu(II) atoms are doubly bridged by L-1 ligands in the syn-syn bis-monodentate mode. In [Cu(L-2)(2)](Clo(4))(2)center dot 4H(2)O 2 (L-2 = 1,4-bis(pyridinio-4-carboxylato)-1,4-dimenthyl benzene), the Cu(II) atoms are joined by the L-2 ligands in the same coordination mode as 1 in two directions to form a 2-D grid-like framework. The crystal packing in 1 and 2 is controlled mainly by face-to-face pi-pi stacking interactions between pyridine rings. The thermal stability of 1 has also been investigated. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.10.043
• 作为产物：
  描述：

  异烟酸甲酯 、 1,4-对二氯苄 以 丙酮 为溶剂， 生成 1,4-bis(pyridinio-4-carboxylato)-1,4-dimethylbenzene
  参考文献：
  名称：

  Polyoxometalate-templated lanthanide–organic hybrid layers based on 63-honeycomb-like 2D nets

  摘要：

  含双甜菜碱的配体与 LnPMo12O40Â-nH2O（Ln = Dy、Tb 和 Er）反应，分离出分子式为 [Ln(L)1.5(H2O)5][PMo12O40]Â-1.5CH3CNÂ-2H2O（Ln = Dy (1)、Tb (2) 和 Er (3)；L = 1,4-双（吡啶-4-羧基）-l,4-二甲基苯）。所有化合物均通过元素分析、热重分析、红外光谱和单晶 X 射线衍射进行了表征。化合物 1â3 结构相同，具有二维波状阳离子网络 [Ln(L)1.5(H2O)5]n3n+，并具有蜂窝状空腔。有趣的是，间隔的二维网络通过 H 键进一步连接，形成了三维超分子框架。此外，其中两个相同的超分子框架之间存在 2 倍互穿，并包裹着δ-凯金型[PMo12O40]3â 阴离子模板和溶剂分子。这些复合化合物既具有发光特性（由有机配体和/或镧系离子诱导），又具有还原亚硝酸盐的电催化活性。

  DOI：

  10.1039/c1dt10139k

文献信息

• A new organic–inorganic hybrid compound based on lanthanide-organic chain and Keggin-type polyoxometalate
  作者：Xiu-Li Hao、Ming-Fa Luo、Xin Wang、Xiao-Jia Feng、Yang-Guang Li、Yong-Hui Wang、En-Bo Wang

  DOI：10.1016/j.inoche.2011.06.035

  日期：2011.11

  The reaction between a double-betaine-containing ligand and DyH[Pmo(11)VO(40)]center dot nH(2)O led to a new polyoxometalate-based lanthanide-organic hybrid compound with the molecular formula [Dy(HL)(L)(1.5) (H2O)(3)][PMo11VO40]center dot 8H(2)O (1) (L=1,4-bis(pyridinil-4-carboxylato)-1,4-dimethylbenzene). Compound 1 was characterized by elemental analyses, TG, IR, XPS and the single-crystal X-ray diffraction. Compound 1 possesses a cationic 1D polymeric chain [Dy(HL)(L)(1.5)(H2O)(3)](n)(4n+) with cyclic-, chain- and semi-cyclic-like fragments, corresponding to three different configurations of the double-betaine-containing ligand. These 1D chains are connected together by the H-bonds and pi-pi interactions to form a 3D supramolecular framework, encapsulating the vanadium-substituted Keggin-type polyoxoanions [PMo11VO40](4-) and the solvent molecules. This composite compound displays electrocatalytic activities towards the reduction of nitrite and the luminescent property. (C) 2011 Elsevier B.V. All rights reserved.
• New organic–inorganic hybrid assemblies based on metal–bis(betaine) coordination complexes and Keggin-type polyoxometalates
  作者：Xiu-Li Hao、Yuan-Yuan Ma、Yong-Hui Wang、Wen-Zhe Zhou、Yang-Guang Li

  DOI：10.1016/j.inoche.2013.12.032

  日期：2014.3

  The slow diffusion reactions of a double-betaine-containing ligand with YbH[SiMo12O40]center dot nH(2)O and Ca-2[SiMo12O40]center dot nH(2)O led to the isolation of two new organic-inorganic hybrid assemblies, [Yb(O)(HL)(2)(H2L)(0.5)(H2O)(3)][SiMo12O40]center dot 2.5CH(3)CN center dot 1.5H(2)O (1) and Ka(HL)(2)(L)(0.5)(H2O)4] [SiMo12O40]. 5CH(3)CN center dot H2O (2) (L = 1,4-bis(pyridinil-4-carboxylato)-1,4-dimethylbenzene). Compounds 1-2 were characterized by elemental analyses, TG, IR, XPS and single-crystal X-ray diffraction. Compound 1 contains the dinuclear [(YbO)(HL-)(2)(1H(2)O)(3)](2) coordination moieties and discrete protonated L ligands, which are connected together by H-bonds and pi-pi interactions to form a 3D supramolecular framework with the Keggin-type [SiMo12O40](4-) polyoxoanions and solvent molecules encapsulated. Compound 2 possesses discrete [Ca(HL)(2)(L)(0.5)(H2O)(4)](2) co-ordination units that are linked by the extensive intermolecular H-bonds and pi-pi r interactions to form a 3D supramolecular framework with the [SiMo12O40](4-) polyoxoanions and solvent molecules are encapsulated in the interbedded cavities. The structural motifs of the metal-organic coordination units can be obviously modulated by the use of chemically different cationic nodes. The degradation of Rhodamine-B (RhB) under UV irradiation with compounds I and 2 as heterogeneous photocatalysts were investigated, both exhibiting good photocatalytic properties. Furthermore, these hybrid compounds display luminescent properties induced by organic ligands. (C) 2013 Elsevier B.V. All rights reserved.