Tert-butyl 2-[(3,4-dichlorophenyl)methylidene]-3-oxobutanoate | 343246-65-1

• 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
• 英文名称: Tert-butyl 2-[(3,4-dichlorophenyl)methylidene]-3-oxobutanoate
• 英文别名: tert-butyl 2-[(3,4-dichlorophenyl)methylidene]-3-oxobutanoate
• CAS: 343246-65-1
• 化学式: C₁₅H₁₆Cl₂O₃
• 分子量: 315.196
• InChiKey: PPHUGESBBJJEJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氨基吡唑 、 Tert-butyl 2-[(3,4-dichlorophenyl)methylidene]-3-oxobutanoate 在 sodium acetate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 7-(3,4-Dichlorophenyl)-4,7-dihydro-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid 1,1-dimethylethyl ester
  参考文献：
  名称：

  Dihydropyrazolopyrimidine Inhibitors of KV1.5 (IKur)

  摘要：

  A series of dihydropyrazolopyrimidine inhibitors of K(V)1.5 (I-Kur) have been identified. The synthesis, structure-activity relationships and selectivity against several other ion channels are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.099
• 作为产物：
  描述：

  乙酰乙酸叔丁酯 、 3,4-二氯苯甲醛 在 哌啶 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 生成 Tert-butyl 2-[(3,4-dichlorophenyl)methylidene]-3-oxobutanoate
  参考文献：
  名称：

  Dihydropyrazolopyrimidine Inhibitors of KV1.5 (IKur)

  摘要：

  A series of dihydropyrazolopyrimidine inhibitors of K(V)1.5 (I-Kur) have been identified. The synthesis, structure-activity relationships and selectivity against several other ion channels are described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.099

文献信息

• Synthesis, SAR, and atropisomerism of imidazolopyrimidine DPP4 inhibitors
  作者：Stephen P. O’Connor、Ying Wang、Ligaya M. Simpkins、Robert P. Brigance、Wei Meng、Aiying Wang、Mark S. Kirby、Carolyn A. Weigelt、Lawrence G. Hamann

  DOI：10.1016/j.bmcl.2010.08.090

  日期：2010.11

  The synthesis and SAR of aminomethyl-substituted imidazolopyrimidine DPP4 inhibitors bearing varied pendant aryl groups is described. Compound 1, which exists as a separable mixture of non-interconvertible atropisomers was used as the starting point for investigation. The effects of substituent pattern and type as well as stereochemical effects on inhibitor potency are discussed. (C) 2010 Elsevier Ltd. All rights reserved.