恩他卡朋杂质I | 1364322-42-8

• 物质功能分类: 分析化学 - 对照品
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 中文名称: 恩他卡朋杂质I
• 英文名称: propyl (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
• 英文别名: Propyl (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate；propyl (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
• CAS: 1364322-42-8
• 化学式: C₁₃H₁₂N₂O₆
• 分子量: 292.248
• InChiKey: FKCZGPKFDJMUSV-RUDMXATFSA-N

物化性质

• 沸点：
  465.4±45.0 °C(Predicted)
• 密度：
  1.448±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  136
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3,4-二羟基-5-硝基苯甲醛 在 哌啶 、 氯化亚砜 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 恩他卡朋杂质I
  参考文献：
  名称：

  Efficient Approach to Pure Entacapone and Related Compounds

  摘要：

  A new and efficient process through a new intermediate, (2E)-2-cyano-3(3,4-dihydroxy-5-nirtrophenyl)prop-2-enoic acid 15, has been described for preparing substantially pure entacapone 1. This new intermediate 15 was prepared by Knoevenagel condensation of 3,4-dihydroxy-5-nitrobenzaldehyde 2 with 2-cyanoacetic acid 14 and was further condensed with diethylamine to get pure entacapone 1. Some of the important process-related impurities of entacapone (17, 18, 19, and 20) were also prepared easily from this intermediate 15.

  DOI：

  10.1080/00397911.2010.539894

文献信息

• Efficient Approach to Pure Entacapone and Related Compounds
  作者：G. Srikanth、Uttam Kumar Ray、D. V. N. Srinivas Rao、P. Badarinadh Gupta、P. Lavanya、Aminul Islam

  DOI：10.1080/00397911.2010.539894

  日期：2012.5.1

  A new and efficient process through a new intermediate, (2E)-2-cyano-3(3,4-dihydroxy-5-nirtrophenyl)prop-2-enoic acid 15, has been described for preparing substantially pure entacapone 1. This new intermediate 15 was prepared by Knoevenagel condensation of 3,4-dihydroxy-5-nitrobenzaldehyde 2 with 2-cyanoacetic acid 14 and was further condensed with diethylamine to get pure entacapone 1. Some of the important process-related impurities of entacapone (17, 18, 19, and 20) were also prepared easily from this intermediate 15.