1-(3,4-dimethylphenyl)-N-methyl-1-oxopropan-2-aminium chloridum | 1081772-06-6

• 英文名称: 1-(3,4-dimethylphenyl)-N-methyl-1-oxopropan-2-aminium chloridum
• 英文别名: 1-(3,4-Dimethylphenyl)-2-(methylamino)propan-1-one hydrochloride；1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one;hydrochloride
• CAS: 1081772-06-6
• 化学式: C₁₂H₁₇NO*ClH
• 分子量: 227.734
• InChiKey: XTCDQRBKOHSIMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(3,4-dimethylphenyl)-N-methyl-1-oxopropan-2-aminium chloridum 在 potassium carbonate 作用下， 以 水 为溶剂， 生成 3,4-dimethylmethcathinone
  参考文献：
  名称：

  X-ray structures and computational studies of several cathinones

  摘要：

  2-(Ethylamino)-1-(4-methylphenyl)propan-l-one (shortly named 4-MEC) (1a), 1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one (shortly named methylone or 3,4-methylenedioxymethcathinone) (1b), 1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one (1c), 2-methylamino-1-(4-methylphenyl)propan-1 -one (shortly named mephedrone; 4-MMC or 4-methylmethcathinone) (1d) and 2-(methylamino)-1-phenylbutan-1 -one (shortly named buphedrone) (1e) and their aminium salts (2a-e), are examples of cathinones which were characterized by FTIR, UV-Vis, multinuclear NMR spectroscopy. By single crystal X-ray diffraction method structures of 2a, 2h, 2c and 2d were determined. NMR solution spectra showed readily diagnostic H-1 and C-13 signals from methyl, ethyl, N-methyl or N-ethyl groups. The diastereotopic methylene protons of la appear as an ABX(3), and le and 2e appear as an ABMX(3) system. The geometries of the studied compounds were optimized in singlet states using the density functional theory (OFT) method with B3LYP functional. Electronic spectra were calculated by TDDFT method. In general, the predicted bond lengths and angles are in good agreement with the values based on the X-ray crystal structure data. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.06.030

文献信息

• Furukawa,M.; Ueda,T., Chemical and pharmaceutical bulletin, 1960, vol. 8, p. 867 - 870
  作者：Furukawa,M.、Ueda,T.

  DOI：——

  日期：——