{(E)-[1-(ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}dimethylamine | 1180008-47-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: {(E)-[1-(ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}dimethylamine
• 英文别名: ((E)-(1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)iminomethyl)dimethylamine；N'-[1-(4-ethoxyphenyl)tetrazol-5-yl]-N,N-dimethylmethanimidamide
• CAS: 1180008-47-2
• 化学式: C₁₂H₁₆N₆O
• 分子量: 260.299
• InChiKey: SCBAEOBLQPRNQV-UKTHLTGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(4-乙氧基苯基)-1H-四唑-5-胺 在 N,N-二甲基甲酰胺二甲基缩醛 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以95%的产率得到{(E)-[1-(ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}dimethylamine
  参考文献：
  名称：

  Two derivatives of 1,5-disubstituted tetrazoles: 1-(4-nitrophenyl)-1H-tetrazol-5-amine and {(E)-[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}dimethylamine

  摘要：

  The geometric features of 1-(4-nitrophenyl)-1H-tetrazol-5-amine, C7H6N6O2, correspond to the presence of the essential interaction of the 5-amino group lone pair with the pi system of the tetrazole ring. Intermolecular N-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds result in the formation of infinite chains running along the [110] direction and involve centrosymmetric ring structures with motifs R-2(2)(8) and R-2(2)(20). Molecules of {(E)-[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}-dimethylamine, C12H16N6O, are essentially flattened, which facilitates the formation of a conjugated system spanning the whole molecule. Conjugation in the azomethine N C -N fragment results in practically the same length for the formal double and single bonds.

  DOI：

  10.1107/s0108270108019707

文献信息

• Two derivatives of 1,5-disubstituted tetrazoles: 1-(4-nitrophenyl)-1<i>H</i>-tetrazol-5-amine and {(<i>E</i>)-[1-(4-ethoxyphenyl)-1<i>H</i>-tetrazol-5-yl]iminomethyl}dimethylamine
  作者：Alexander S. Lyakhov、Andrey N. Vorobiov、Ludmila S. Ivashkevich、Pavel N. Gaponik

  DOI：10.1107/s0108270108019707

  日期：2008.8.15

  The geometric features of 1-(4-nitrophenyl)-1H-tetrazol-5-amine, C7H6N6O2, correspond to the presence of the essential interaction of the 5-amino group lone pair with the pi system of the tetrazole ring. Intermolecular N-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds result in the formation of infinite chains running along the [110] direction and involve centrosymmetric ring structures with motifs R-2(2)(8) and R-2(2)(20). Molecules of (E)-[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]iminomethyl}-dimethylamine, C12H16N6O, are essentially flattened, which facilitates the formation of a conjugated system spanning the whole molecule. Conjugation in the azomethine N C -N fragment results in practically the same length for the formal double and single bonds.