3-甲氧基-N-甲基-N-亚硝基-苯甲胺 | 98736-45-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-甲氧基-N-甲基-N-亚硝基-苯甲胺
• 英文名称: N-nitroso-N-(3-methoxybenzyl)methylamine
• 英文别名: m-Methoxy-N-methyl-N-nitrosobenzylamine；N-[(3-methoxyphenyl)methyl]-N-methylnitrous amide
• CAS: 98736-45-9
• 化学式: C₉H₁₂N₂O₂
• 分子量: 180.206
• InChiKey: GQQNTMRGVGLAHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-甲基-3-甲氧基苄胺 在 盐酸 、 sodium nitrite 作用下， 以 水 、 溶剂黄146 为溶剂， 以87%的产率得到3-甲氧基-N-甲基-N-亚硝基-苯甲胺
  参考文献：
  名称：

  Quantitative structure-activity relationship of the mutagenicity of substituted N-nitroso-N-benzylmethylamines: possible implications for carcinogenicity

  摘要：

  The relative mutagenicities of substituted N-nitroso-N-benzylmethylamines have been reexamined from a quantitative structure-activity relationship point of view. Most of the compounds were mutagenic toward Salmonella typhimurium TA 1535 with Aroclor-induced male hamster liver S9 activation. The dose-response data were subjected to a multiple linear regression equation calculated in a stepwise manner, which found that the differences in mutagenicities could be explained primarily by differences in the three-bond path molecular connectivity index, with smaller contributions from sigma and pi. Moreover, a polynomial regression analysis showed that the maximum mutagenicity could be explained by an optimal amount of electron withdrawal by the substituent which would cause a weakening, or activation, of the methylene C-H bond. The possible relevance of these observations to carcinogenesis is discussed.

  DOI：

  10.1021/jm00151a006

文献信息

• Quantitative structure-activity relationship of the mutagenicity of substituted N-nitroso-N-benzylmethylamines: possible implications for carcinogenicity
  作者：George M. Singer、A. W. Andrews、Shu Mei Guo

  DOI：10.1021/jm00151a006

  日期：1986.1

  The relative mutagenicities of substituted N-nitroso-N-benzylmethylamines have been reexamined from a quantitative structure-activity relationship point of view. Most of the compounds were mutagenic toward Salmonella typhimurium TA 1535 with Aroclor-induced male hamster liver S9 activation. The dose-response data were subjected to a multiple linear regression equation calculated in a stepwise manner, which found that the differences in mutagenicities could be explained primarily by differences in the three-bond path molecular connectivity index, with smaller contributions from sigma and pi. Moreover, a polynomial regression analysis showed that the maximum mutagenicity could be explained by an optimal amount of electron withdrawal by the substituent which would cause a weakening, or activation, of the methylene C-H bond. The possible relevance of these observations to carcinogenesis is discussed.