1,3-bis(pyridinio-4-carboxylato)-propane | 215432-54-5

• 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: 1,3-bis(pyridinio-4-carboxylato)-propane
• 英文别名: 1,3-bis(pyridinio-4-carboxylato)propane；1,3-bis(pyridino-4-carboxylato)propane
• CAS: 215432-54-5
• 化学式: C₁₅H₁₄N₂O₄
• 分子量: 286.287
• InChiKey: QCNMASIUPOIFDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.92
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  88.02
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 1,3-bis(pyridinio-4-carboxylato)-propane 以 水 为溶剂， 以60%的产率得到Cu(1,3-bis(pyridinio-4-carboxylato)propane)2(ClO4)2*2H2O
  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

文献信息

• Self-assembly of silver(i) coordination polymers with novel layered open network structures based on a flexible double betaine ligand
  作者：Xing Zhang、Guo-Cong Guo、Fa-Kun Zheng、Guo-Wei Zhou、Jiang-Gao Mao、Zhen-Chao Dong、Jin-Shun Huang、Thomas C. W. Mak

  DOI：10.1039/b109298g

  日期：——

  ato)propane). Single crystal X-ray diffraction studies for complexes 1–3 reveal layered open network structures containing novel cavities and channels. Complex 1 consists of an unprecedented rhombic tetrameric Ag4O2 subunit, in which a μ3-η1 coordination mode of the carboxylate group is found for the first time among silver(I) carboxylates. Complex 2 is constructed from a bis(carboxylate-O,O′)-bridged

  三级协调 聚合物，[Ag 4（L 1）2（NO 3）4 ]·H 2 O（1），[Ag（L 1）]（BF 4）·2H 2 O（2）和[Ag 2（L 1）（ H 2 O）]（ClO 4）2（3），得自自组装卤化银的（X = NO 3 -，BF 4 - ，或C10 4 - ）用新的柔性双层甜菜碱L 1（L 1 ＝ 1，3-双（吡啶基-4-羧基）丙烷）。单晶X射线衍射对配合物1-3的研究揭示了包含新颖空腔和通道的分层开放网络结构。复杂1由一个前所未有的菱形的四聚体的Ag 4 ø 2 亚基，其中μ 3 -η 1的羧酸基团的配位模式被发现首次银当中（我）羧酸盐。络合物2由双（羧酸根-O，O '）-桥连的中心对称二聚体亚基构成，其中每个银（I）原子的配位球由每个轴向位点上的单齿羧酸根基团完成。在复杂3，[Ag 2（羧酸盐-O，O '）2 ]二聚亚基通过每个金属中心与相邻二聚体的羧酸盐基团的连接而延伸到聚
• Two novel anion-directed Cu(II) double betaine coordination polymers with different open frameworks: Inorganic chains [Cu3(μ3–OH)2(μ2–H2O)2]n as secondary building units with unusual chair-like [Cu3O4] cores
  作者：Yan Li、Jian-Ping Zou、Wen-Qiang Zou、Fa-Kun Zheng、Guo-Cong Guo、Can-Zhong Lu、Jin-Shun Huang

  DOI：10.1016/j.inoche.2007.05.020

  日期：2007.9

  The reaction of double betaine ligand L-1(L-1 = 1,3-bis(pyridinio-4-carboxylato)-propane) with CU(ClO4)(2) and Cu(NO3)(2), respectively, afforded two novel anion-directed coordination polymers with different open frameworks. The structure Of [CU3(L-1)(2)(OH)(2)(H2O)(2)](ClO4)(4)center dot 2H(2)O 1 is a unique 3-D open-framework with large S-shape channels, while [CU3(L2(1))(2)(OH)(2)(H2O)(2)](NO3)(4)-2H(2)O 2 has a 2-D tubular structure. There exist inorganic copper-oxo chains [CU3(L-1)(2)-(OH)(2)(H2O)(2)](n) in both 1 and 2 as secondary building units, in which the [Cu3O4] cores exhibit a rarely observed chair-like configuration. The anion template of ClO4- and NO3-, and labile coordination orientation of L-1 ligand prompt the formation of different polymeric networks in 1 and 2. (c) 2007 Elsevier B.V. All rights reserved.
• A unique 3-D 3d–4f heterometallic coordination polymer with double betaine ligand: Crystal structure and magnetic properties
  作者：Yan Li、Fa-Kun Zheng、Jian-Ping Zou、Wen-Qiang Zou、Hong-Wei Ma、Guo-Cong Guo、Can-Zhong Lu、Jin-Shun Huang

  DOI：10.1016/j.inoche.2007.03.027

  日期：2007.7

  A unique 3d-4f heterometallic coordination polymer with double betaine ligand, [GdCu2(L-1)(4)(H2O2)(2)](ClO4)(7) center dot 6H(2)O 1 (L-1 = 1,3-bis(pyridinio-4-carboxylato)-propane), has been synthesized by the self-assembly of Cu(ClO4)(2) and Gd(ClO4)(3) with flexible double betaine ligand L-1, and structurally characterized by single-crystal X-ray diffraction. The structure of 1 can be regarded as being constructed by the cross-linkage of the vertex-sharing double-paddle-wheel-like trinuclear [Cu(COO)(4)Gd(COO)(4)Cu] units and L-1 ligands to produce an interesting cationic NaCl-like framework with a 4(12)6(3) topology, which is counter-balanced by the perchlorate ions located in the interspaces of the framework. Variable-temperature magnetic susceptibilities of 1 show there is no magnetic interaction between the Cu(II) and Gd(III) ions. (c) 2007 Elsevier B.V. All rights reserved.