| 1567762-05-3

• 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
• CAS: 1567762-05-3
• 化学式: C₁₄H₁₆MnN₂O₆
• 分子量: 363.229
• InChiKey: ZYNWEZFPEAFMML-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  6-甲基烟酸 、 manganese(II) chloride tetrahydrate 以 甲醇 为溶剂， 反应 0.17h， 以88%的产率得到
  参考文献：
  名称：

  Two new complexes with 6-methylnicotinic acid ligand: Synthesis, crystal structure and Hirshfeld surfaces

  摘要：

  Two new complexes derived from 6-methylnicotinic acid: 1(Mn(C7H6NO2)(2)(H2O)(2)) and 2 ([Ni(C7H7NO2)(2)C-l(2)(H2O)2] center dot 4H2O) have been synthesized and characterized. In complex 1, the Mn-II ion exhibits a distorted octahedral geometry and featured with 1D chain, while the Ni-II ion in complex 2 exhibits a regular octahedral geometry and featured with intricate 3D motif. We further compared the molecular Hirshfeld surface and fingerprint plot analysis of ligand 6-methylnicotinic acid in complexes 1 and 2 with the individual 6-methylnicotinic acid, for the purpose of investigating the influence of different metals on the intermolecular interaction around 6-methylnicotinic acid. Which revealed that the closest contacts of these two complexes were dominated by H center dot center dot center dot H, H center dot center dot center dot O, N center dot center dot center dot H, C-H center dot center dot center dot pi and pi center dot center dot center dot pi (C-C) interactions, and the complexation with transition metals lead to the increase of C-H center dot center dot center dot pi interactions while the decrease of H-H, N-H, and pi center dot center dot center dot pi interactions. (c) 2013 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.12.005