N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine | 915799-44-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine
• 英文别名: mphvp-aapH
• CAS: 915799-44-9
• 化学式: C₂₆H₂₉N₅O₂
• 分子量: 443.549
• InChiKey: PVQXWGFHSCOTMG-UHFFFAOYSA-N

物化性质

• 沸点：
  592.9±60.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.79
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  71.96
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  hexaammonium heptamolybdate tetrahydrate 、 N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine 、 盐酸羟胺 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 以55%的产率得到Mo(NO)2(N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine(1-))(OH)
  参考文献：
  名称：

  Metal nitrosyl complexes of bioinorganic, catalytic, and environmental relevance: A novel single-step synthesis of dinitrosylmolybdenum(0) complexes of {Mo(NO)2}6 electron configuration involving Schiff bases derived from 4-acyl-3-methyl-1-phenyl-2-pyrazolin-5-one and 4-aminoantipyrine, directly from molybdate(VI) and their characterization

  摘要：

  This paper reports the synthesis of five new hexa-coordinated mixed-ligand dinitrosyl complexes of molybdenum(0) of the composition [Mo(NO)(2)(L)(OH)], where LH = N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine (mphvp-aapH), N-(4'-benzoylidene-3'-methyl-1'-phenyl-2 '-pyrazolin-5'-one)-4-aminoafitipyrine (bmphp-aapH), N-(3'-methyl-l-phenyl-4'-propionylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine (mphpp-aapH), N-(4'-acetylidene-3'-methyl-l-phenyl-2'-pyrazolin-5 '-one)-4-aminoantipyrine (amphp-aapH) or N-(-4-iso-butyrylidene-3-methyl-l'-phenyl-2'-pyrazolin-5'-one)-4-aminoantipyrine (iso-bumphp-aapH) directly from molybdate (VI) in a single step and in a single pot. The compounds so obtained have been characterized by elemental analyses, molar conductance, decomposition temperature and magnetic measurements, thermogravimetric analyses, infrared and electronic spectral studies. They were found to contain low-spin [Mo(NO)2]6 electron configuration. A cis-octahedral structure has been proposed for these complexes. The 3D molecular modeling and analysis for bond lengths and bond angles have also been carried out for one of the representative compounds, [Mo(NO)(2)(bmphp-aap)(OH)] (2). (c) 2006 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2006.03.094