2-甲基-3-(甲基氨基)丙烯醛 | 101419-84-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-甲基-3-(甲基氨基)丙烯醛
• 英文名称: 2-methyl-3-(methylamino)propenal
• 英文别名: 2-Methyl-3-(methylamino)-2-propenal；2-methyl-3-(methylamino)prop-2-enal
• CAS: 101419-84-5
• 化学式: C₅H₉NO
• 分子量: 99.1326
• InChiKey: YLWYIKLACUBHLC-UHFFFAOYSA-N

物化性质

• 沸点：
  294.0±13.0 °C(Predicted)
• 密度：
  0.896±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲胺 、 2-甲基-3-乙氧基丙烯醛 以 乙醇 为溶剂， 反应 20.0h， 以58%的产率得到2-甲基-3-(甲基氨基)丙烯醛
  参考文献：
  名称：

  Structural studies on bioactive compounds. 4. A structure-antitumor activity study on analogs of N-methylformamide

  摘要：

  A series of derivatives of N-methylformamide (NMF), an experimental antitumor agent, has been prepared, having the general formula R3C(X)NR1R2 where R1 = H, CH3, CD3, CH2CF3, CH2CH2Cl, cyclopropyl, C2H5, CH2OH, CH2OR, CH2N(CH3)2; R2 = H, CH3; R3 = H, CF3, CCl3, CH3, Ph, NHCH3, N(CH3)2; and X = O, S, NH. A further short series of "push-pull" olefins of the general formula R1R2C = CHNR3R4 has been synthesized where R1 = H, CH3 and R2 = H, NO2, CN, CHO, CH3 and R3 = H and R4 = H, CH3, morpholino. These compounds have been tested for activity against the M5076 ovarian sarcoma and the TLX5 lymphoma in mice. NMF was by far the most potent agent of both series with activity against both tumors. Some other compounds showed weak activity, but there is a rigorous structural requirement for activity and most analogues were inactive. Certain members of the series exist as equilibrium mixtures of rotamers about the amide or pro-amide bonds as shown by NMR.

  DOI：

  10.1021/jm00156a024