5-Methyl-benzene-1,3-diol; compound with 1,4-diaza-bicyclo[2.2.2]octane | 843663-45-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 5-Methyl-benzene-1,3-diol; compound with 1,4-diaza-bicyclo[2.2.2]octane
• 英文别名: 1,4-Diazabicyclo[2.2.2]octane;5-methylbenzene-1,3-diol；1,4-diazabicyclo[2.2.2]octane;5-methylbenzene-1,3-diol
• CAS: 843663-45-6
• 化学式: C₆H₁₂N₂*C₇H₈O₂
• 分子量: 236.314
• InChiKey: FDAVQOLQWYIDEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  46.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  三乙烯二胺 、 3,5-二羟基甲苯 以 水 为溶剂， 反应 12.0h， 生成 5-Methyl-benzene-1,3-diol; compound with 1,4-diaza-bicyclo[2.2.2]octane
  参考文献：
  名称：

  The 1:1 adduct of 5-methylbenzene-1,3-diol (orcin) and 1,4-diazabicyclo[2.2.2]octane

  摘要：

  In the title adduct, C6H12N2.C7H8O2, the orcin and 1,4-diazabicyclo[ 2.2.2] octane moieties are held together by O-H ... N hydrogen bonds. One-dimensional chiral hydrogen-bonded chains are formed along the b axis. Neighbouring chains are held together principally by van der Waals interactions and are interrelated by translation, resulting in a chiral layer.

  DOI：

  10.1107/s0108270104021936

文献信息

• The 1:1 adduct of 5-methylbenzene-1,3-diol (orcin) and 1,4-diazabicyclo[2.2.2]octane
  作者：Zhi-Min Jin、Chen-Shui Lin、Hai-Bin Wang、Mao-Lin Hu、Liang Shen、Liang-Ren Huang

  DOI：10.1107/s0108270104021936

  日期：2004.10.15

  In the title adduct, C6H12N2.C7H8O2, the orcin and 1,4-diazabicyclo[ 2.2.2] octane moieties are held together by O-H ... N hydrogen bonds. One-dimensional chiral hydrogen-bonded chains are formed along the b axis. Neighbouring chains are held together principally by van der Waals interactions and are interrelated by translation, resulting in a chiral layer.