5-tert-butyl-3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-2-hydroxybenzaldehyde | 1365618-35-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-tert-butyl-3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-2-hydroxybenzaldehyde
• 英文别名: 5-Tert-butyl-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxybenzaldehyde
• CAS: 1365618-35-4
• 化学式: C₁₆H₂₃NO₅
• 分子量: 309.362
• InChiKey: WFGXJJFFCHYWLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  110
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  二甲基亚砜 、 bis(acetylacetonate)oxovanadium 、 5-tert-butyl-3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-2-hydroxybenzaldehyde 以 甲醇 为溶剂， 以45%的产率得到[VO(5-tert-butyl-[3-(1,3-dihydroxy-2-(hydroxymethyl(propan-2-ylimino)methyl]-2-hydroxybenzaldehyde(-3H))]2*2DMSO
  参考文献：
  名称：

  New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

  摘要：

  5-Tert-butyl-(3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-2-hydroxybenzaldehyde (L-1), (4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-(dimethoxymethyl)phenol (L-2) and (2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-methoxyphenol (L-3), react with vanadyl acetylacetonate to give the vanadium(V) complexes [VO(L-1-3H(+))](2)center dot dmso, [VO(L-2-3H(+))]2 and [VO(L-3-3H(+))](2)center dot dmso. All complexes present the vanadium(V) center as the less common [VO](3+) cation. The structural features of the title compounds, specially the occurrence of supramolecular assemblies supported by bifurcated and trifurcated hydrogen bonding are discussed, as well as DFT studies and HOMO-LUMO energy gaps. Calculated spatial maps of the Fukui functions, f(+)(r) and f(-)(r), are also presented and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.01.015
• 作为产物：
  描述：

  4-叔丁基-2,6-二甲酰基苯酚 、 三羟甲基氨基甲烷 以 甲醇 为溶剂， 反应 1.0h， 以84%的产率得到5-tert-butyl-3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-2-hydroxybenzaldehyde
  参考文献：
  名称：

  New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

  摘要：

  5-Tert-butyl-(3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-2-hydroxybenzaldehyde (L-1), (4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-(dimethoxymethyl)phenol (L-2) and (2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-methoxyphenol (L-3), react with vanadyl acetylacetonate to give the vanadium(V) complexes [VO(L-1-3H(+))](2)center dot dmso, [VO(L-2-3H(+))]2 and [VO(L-3-3H(+))](2)center dot dmso. All complexes present the vanadium(V) center as the less common [VO](3+) cation. The structural features of the title compounds, specially the occurrence of supramolecular assemblies supported by bifurcated and trifurcated hydrogen bonding are discussed, as well as DFT studies and HOMO-LUMO energy gaps. Calculated spatial maps of the Fukui functions, f(+)(r) and f(-)(r), are also presented and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.01.015