[Ca(NO₃)(N,N′-dimethylformamide)(H₂O)(pyridine-2-carboxylate)]_n | 1431509-57-7

• 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: [Ca(NO₃)(N,N′-dimethylformamide)(H₂O)(pyridine-2-carboxylate)]_n
• 英文别名: [Ca(NO₃)(DMF)(H₂O)(pic)]_n；calcium;N,N-dimethylformamide;pyridine-2-carboxylate;nitrate;hydrate
• CAS: 1431509-57-7
• 化学式: C₃H₇NO*C₆H₄NO₂*Ca*H₂O*NO₃
• 分子量: 315.296
• InChiKey: NDTQZDPXFVCYRK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  137
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  吡啶-2-甲醛 、 calcium(II) nitrate tetrahydrate 、 N,N-二甲基甲酰胺 以 乙醇 、 乙腈 为溶剂， 反应 730.5h， 以73%的产率得到[Ca(NO₃)(N,N′-dimethylformamide)(H₂O)(pyridine-2-carboxylate)]_n
  参考文献：
  名称：

  Synthesis, crystal structure and NMR investigation of novel Ca(II) complexes with heterocyclic alcohol, aldehyde and carboxylate ligands. Evaluation of Ca(II) and Cd(II) analogues for anticancer activity

  摘要：

  Three new calcium(II) complexes with heterocyclic alcohol (2-hydroxymethylpyridine), aldehyde (4-methyl-5-carbaldehydeimidazole) and carboxylate (picolinate, obtained in situ) moieties were synthesised and characterised using elemental analysis, X-ray, IR (Raman), H-1, and C-13 NMR methods. In addition, we compared the X-ray results obtained for calcium(II) complexes with the structures of previously described cadmium compounds, which from the chemical point of view (HSAB and Lewis acids and bases theories) can give some information for the ability of Cd2+ to mimic Ca2+ ions in biological systems too. The studied ligands, calcium compounds (1-3) and cadmium analogues were tested for their cytotoxicity against HeLa (cervical carcinoma), K562 (leukaemia) and normal cells (HUVEC) using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.01.004