4-Brommethyl-1,3-dioxan | 31100-39-7

• 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-Brommethyl-1,3-dioxan
• 英文别名: 4-bromomethyl-[1,3]dioxane；4-(Bromomethyl)-1,3-dioxane
• CAS: 31100-39-7
• 化学式: C₅H₉BrO₂
• mdl: MFCD20623559
• 分子量: 181.029
• InChiKey: DRYWJFPCWJYCEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  聚合甲醛 、 3-溴丙烯 在 硫酸 作用下， 反应 0.5h， 以41%的产率得到4-Brommethyl-1,3-dioxan
  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

• Mironov, I. V.; Mel'nitskii, I. A.; Siraeva, I. N., Journal of general chemistry of the USSR, 1982, vol. 52, # 10, p. 2034 - 2037
  作者：Mironov, I. V.、Mel'nitskii, I. A.、Siraeva, I. N.、Kiladze, T. K.、Kantor, E. A.、Rakhmankulov, D. L.

  DOI：——

  日期：——
• 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：——
• MIRONOV, I. V.;MELNITSKIJ, I. A.;SIRAEVA, I. N.;KILADZE, T. K.;KANTOR, E.+, ZH. OBSHCH. XIMII, 1982, 52, N 10, 2284-2288
  作者：MIRONOV, I. V.、MELNITSKIJ, I. A.、SIRAEVA, I. N.、KILADZE, T. K.、KANTOR, E.+

  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.