diethyl 2-allyl-3-oxobutanedioate | 56716-05-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: diethyl 2-allyl-3-oxobutanedioate
• 英文别名: allyl-oxalacetic acid diethyl ester；Allyl-oxalessigsaeure-diaethylester；Diaethyl-1-allyl-2-oxosuccinat；Diethyl 2-allyl-3-oxosuccinate；diethyl 2-oxo-3-prop-2-enylbutanedioate
• CAS: 56716-05-3
• 化学式: C₁₁H₁₆O₅
• 分子量: 228.245
• InChiKey: UTKAKMZUQACWNX-UHFFFAOYSA-N

物化性质

• 沸点：
  286.5±33.0 °C(Predicted)
• 密度：
  1.088±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  diethyl 2-allyl-3-oxobutanedioate 在 sodium ethanolate 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 生成 5-Allyl-6-chloro-2-methyl-pyrimidine-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of benzoylpyrimidines as antagonists of the corticotropin-releasing factor-1 receptor

  摘要：

  A series of benzoylpyrimidines derived from the anilinepyrimidine CRF1 antagonists were synthesized. Several synthetic routes were developed to explore the SAR of this series of compounds. Compounds such as 8d (K-i = 15 nM) exhibited high binding affinities at the human CRF1 receptor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.072
• 作为产物：
  描述：

  4-戊烯酸 在 sodium ethanolate 、 对甲苯磺酸 作用下， 以 乙醚 、 苯 为溶剂， 反应 2.0h， 生成 diethyl 2-allyl-3-oxobutanedioate
  参考文献：
  名称：

  .beta.-Lactam synthesis using organoiron intermediates. Preparation of 3-carbomethoxycarbapenam

  摘要：

  DOI：

  10.1021/jo00150a004

文献信息

• Methods for producing hydroxy amino acids and derivatives thereof
  申请人：Rozzell David J.

  公开号：US20050100993A1

  公开（公告）日：2005-05-12

  Hydroxy-amino acids are provided and are prepared by contacting a substituted P-ketodiester having a ketone group and two ester functional groups with a ketoreductase under conditions permitting the reduction of the keytone group to an alcohol. Only one of the ester functional groups is regioselectively hydrolyzed to the corresponding carboxylic acid, whereby a non-hydrolyzed ester functional group remains. The carboxylic acid is converted to an amine to produce a hydroxy-amino acid.

  提供了羟基氨基酸，并通过将具有酮基和两个酯官能团的取代P-酮二酯与酮还原酶接触，在条件允许酮基还原为醇的情况下制备。仅选择性水解其中一个酯官能团为相应的羧酸，从而保留未水解的酯官能团。将羧酸转化为胺以产生羟基氨基酸。
• Methods for producing hydroxy amino acids, esters, and derivatives thereof
  申请人：Rozzell David J.

  公开号：US20050192439A1

  公开（公告）日：2005-09-01

  A method for producing a hydroxy-amino ester, or derivative thereof, is provided. A substituted β-ketodiester having a ketone group and two ester functional groups is contacted with a ketoreductase under conditions permitting the reduction of the ketone group to an alcohol. Only one of the ester functional groups is regioselectively hydrolyzed to the corresponding carboxylic acid, whereby a non-hydrolyzed ester functional group remains. The carboxylic acid is converted to an amine or a derivative thereof to produce a hydroxy-amino ester or derivative thereof. A number of novel hydroxy-amino esters are prepared by the method.

  提供了一种制备羟基-氨基酯或其衍生物的方法。将具有酮基和两个酯基官能团的取代β-酮二酯与酮还原酶接触，并在条件允许的情况下将酮基还原为醇。仅对其中一个酯基官能团进行区域选择性水解成相应的羧酸，从而保留了一个未水解的酯基官能团。将羧酸转化为胺或其衍生物，以产生羟基-氨基酯或其衍生物。通过该方法制备了许多新型羟基-氨基酯。
• Kolind -Andersen,H. et al., Bulletin des Societes Chimiques Belges, 1975, vol. 84, p. 341 - 360
  作者：Kolind -Andersen,H. et al.

  DOI：——

  日期：——
• Darstellung und Eigenschaften verschiedener ?-Keto-?-Lactone
  作者：H. Schinz、M. Hinder

  DOI：10.1002/hlca.19470300530

  日期：1947.8.1
• US6833471B2
  申请人：——

  公开号：US6833471B2

  公开（公告）日：2004-12-21