3-amino-4-acetyl-5-methylene-Δ³-pyrrolin-2-one | 92220-23-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-amino-4-acetyl-5-methylene-Δ³-pyrrolin-2-one
• 英文别名: 3-Amino-4-acetyl-5-methylene-pyrrole-2(5H)-one；4-acetyl-3-amino-5-methylidenepyrrol-2-one
• CAS: 92220-23-0
• 化学式: C₇H₈N₂O₂
• 分子量: 152.153
• InChiKey: AAMQYHYBNQVSRU-UHFFFAOYSA-N

物化性质

• 熔点：
  212-213 °C
• 沸点：
  345.1±42.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  72.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-amino-4-acetyl-5-methylene-Δ³-pyrrolin-2-one 以 氘代甲醇 、 重水 为溶剂， 生成
  参考文献：
  名称：

  A mass spectrometric study of the adducts of acetylacetone and cyanogen (Traube's isomers)

  摘要：

  AbstractThe mass spectrometric behaviour of the title compounds has been studied in detail with the aid of deuterium labelling, exact mass measurements, linked scans and collisionally activated decomposition experiments. An interesting conversion reaction of the cyanoenaminedione isomer into the corresponding furane derivative, which appears complete in the second field free region, has been thoroughly investigated.

  DOI：

  10.1002/oms.1210200111
• 作为产物：
  描述：

  3-acetyl-2-amino-4-oxopent-2-enenitrile 在 N-乙基苯胺 作用下， 以 乙腈 为溶剂， 反应 12.0h， 以91%的产率得到3-amino-4-acetyl-5-methylene-Δ³-pyrrolin-2-one
  参考文献：
  名称：

  Metal-catalyzed synthesis of cyano enaminediones from .beta.-dicarbonyl compounds and cyanogen. Identification of Traube's isomers

  摘要：

  DOI：

  10.1021/jo00198a021

文献信息

• BASATO, M.;CORAIN, B.;VERONESE, A. C.;DANGELI, F.;VALLE, G.;ZANOTTI, G., J. ORG. CHEM., 1984, 49, N 24, 4696-4700
  作者：BASATO, M.、CORAIN, B.、VERONESE, A. C.、DANGELI, F.、VALLE, G.、ZANOTTI, G.

  DOI：——

  日期：——
• Metal-catalyzed synthesis of cyano enaminediones from .beta.-dicarbonyl compounds and cyanogen. Identification of Traube's isomers
  作者：M. Basato、B. Corain、A. C. Veronese、F. D'Angeli、G. Valle、G. Zanotti

  DOI：10.1021/jo00198a021

  日期：1984.11
• A mass spectrometric study of the adducts of acetylacetone and cyanogen (Traube's isomers)
  作者：M. Basato、B. Corain、A. C. Veronese、S. Daolio、B. Pelli、P. Traldi

  DOI：10.1002/oms.1210200111

  日期：1985.1

  AbstractThe mass spectrometric behaviour of the title compounds has been studied in detail with the aid of deuterium labelling, exact mass measurements, linked scans and collisionally activated decomposition experiments. An interesting conversion reaction of the cyanoenaminedione isomer into the corresponding furane derivative, which appears complete in the second field free region, has been thoroughly investigated.