Ni(3-hydroxy-2-methyl-3H-quinazolin-4-one(-1H))2(C2H5OH) | 1281859-31-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Ni(3-hydroxy-2-methyl-3H-quinazolin-4-one(-1H))2(C2H5OH)
• CAS: 1281859-31-1
• 化学式: C₂₂H₂₆N₄NiO₆
• 分子量: 501.162
• InChiKey: NSOBTZFKDDHOHI-UHFFFAOYSA-N

计算性质

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

• 作为产物：
  描述：

  3-羟基-2-甲基喹唑啉-4-酮 、 nickel(II) chloride hexahydrate 、 乙醇 以 乙醇 、 水 为溶剂， 以57%的产率得到Ni(3-hydroxy-2-methyl-3H-quinazolin-4-one(-1H))2(C2H5OH)
  参考文献：
  名称：

  Metal complexes of cyclic hydroxamates. Synthesis and crystal structures of 3-hydroxy-2-methyl-3H-quinazolin-4-one (ChaH) and of its Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes

  摘要：

  The attempted acetylation of anthranilic hydroxamic acid (2-aminobenzohydroxamic acid) as a possible dual inhibitor of the catalytic sites in prostaglandin-H-synthase ( PGHS) gave the cyclic hydroxamic acid 3-hydroxy-2-methyl-3H-quinazolin-4-one (ChaH) which was characterised by spectroscopy and X-ray crystallography. The length of the hydroxamic acid C-N bond, 1.3998(17) angstrom, in ChaH is longer than normal (similar to 1.33 angstrom) indicative of reduced delocalisation of the nitrogen lone pair of electrons into the hydroxamic acid p system. This is confirmed by the appearance of the v(C=O) band at a considerably higher wavenumber in the IR spectrum than normal. The complexes Fe(Cha)(2)(Cl)(H2O)center dot 7/2H(2)O, Co(Cha)(2)(EtOH)(2), Ni(Cha)(2)(EtOH)(2), Cu(Cha)(H2O)(Cl) and Zn(Cha)(2)(H2O), have been synthesised and their structures determined by X-ray crystallography. The X-ray data confirmed coordination by Cha(-) through the carbonyl and deprotonated hydroxamate oxygen in all cases. The M-O ( hydroxamate) bonds are shorter than the M-O ( carbonyl) bonds by between 0.0930 angstrom for the Co(II) complex and 0.0448 angstrom for the Ni(II) complex. The geometries of all complexes conform to the coordination requirements of the particular metal ion involved. Speciation studies for ChaH and its complexes with Ni(II) and Zn( II) were carried out using pH-metric methods. The results show that ChaH is much more acidic than related acyclic hydroxamic acids and that its metal complexes are correspondingly less stable. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.12.047