4-<(dimethylamino)methyl>-1,3-dioxane | 78879-65-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 英文名称: 4-<(dimethylamino)methyl>-1,3-dioxane
• 英文别名: 1-(1,3-dioxan-4-yl)-N,N-dimethylmethanamine
• CAS: 78879-65-9
• 化学式: C₇H₁₅NO₂
• 分子量: 145.202
• InChiKey: QHCWDYIAAJLQES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  21.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-<(dimethylamino)methyl>-1,3-dioxane 、 4,4'-二(2-溴乙酰基)联苯 以87%的产率得到
  参考文献：
  名称：

  CANNON, JOSEPH G.;SAHIN, M. FETHI;BHATNAGAR, RANBIR K.;FLYNN, JAN R.;PAUL+, J. MED. CHEM., 34,(1991) N, C. 1582-1584

  摘要：

  DOI：
• 作为产物：
  描述：

  4-Brommethyl-1,3-dioxan 、 二甲胺 以 乙醇 为溶剂， 反应 4.0h， 以89%的产率得到4-<(dimethylamino)methyl>-1,3-dioxane
  参考文献：
  名称：

  Structure-activity studies on a potent antagonist to organophosphate-induced toxicity

  摘要：

  Molecular modifications have been made on a highly potent, active antagonist to organophosphate-induced toxicity, 4,4'-bis[1,3-dioxan-2-ylmethyl)methylamino]acetyl]biphenyl dimethobromide (1). Stepwise removal of the oxygen atoms from the dioxane rings, as well as changing the position of attachment of substituents on the 1,3-dioxane rings and decreasing the ring size from six-membered to five-membered caused drastic or complete loss of pharmacological effect. Partial structures of 1 were all inactive. Thus, the structure of 1 seems to be remarkably specific. Additional pharmacological data are reported for 1.

  DOI：

  10.1021/jm00109a009

文献信息

• CANNON, JOSEPH G.;SAHIN, M. FETHI;BHATNAGAR, RANBIR K.;FLYNN, JAN R.;PAUL+, J. MED. CHEM., 34,(1991) N, C. 1582-1584
  作者：CANNON, JOSEPH G.、SAHIN, M. FETHI、BHATNAGAR, RANBIR K.、FLYNN, JAN R.、PAUL+

  DOI：——

  日期：——
• Structure-activity studies on a potent antagonist to organophosphate-induced toxicity
  作者：Joseph G. Cannon、M. Fethi Sahin、Ranbir K. Bhatnagar、Jan R. Flynn、John Paul Long

  DOI：10.1021/jm00109a009

  日期：1991.5

  Molecular modifications have been made on a highly potent, active antagonist to organophosphate-induced toxicity, 4,4'-bis[1,3-dioxan-2-ylmethyl)methylamino]acetyl]biphenyl dimethobromide (1). Stepwise removal of the oxygen atoms from the dioxane rings, as well as changing the position of attachment of substituents on the 1,3-dioxane rings and decreasing the ring size from six-membered to five-membered caused drastic or complete loss of pharmacological effect. Partial structures of 1 were all inactive. Thus, the structure of 1 seems to be remarkably specific. Additional pharmacological data are reported for 1.