2-Amino-1-(4-isobutoxy-phenyl)-propan-1-one | 441787-66-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-Amino-1-(4-isobutoxy-phenyl)-propan-1-one
• 英文别名: 1-Propanone, 2-amino-1-[4-(2-methylpropoxy)phenyl]-；2-amino-1-[4-(2-methylpropoxy)phenyl]propan-1-one
• CAS: 441787-66-2
• 化学式: C₁₃H₁₉NO₂
• 分子量: 221.299
• InChiKey: STOYCZYFRRFXRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  丙二腈 、 2-Amino-1-(4-isobutoxy-phenyl)-propan-1-one 在 sodium hydroxide 作用下， 生成 2-Amino-4-(4-isobutoxy-phenyl)-5-methyl-1H-pyrrole-3-carbonitrile
  参考文献：
  名称：

  Initial Structure–Activity Relationship Studies of a Novel Series of Pyrrolo[1,2-a]pyrimid-7-ones as GnRH Receptor Antagonists

  摘要：

  Initial SAR studies on 1-aminomethyl-2-aryl-3-cyano-pyrrolo[1,2-a]pyrimid-7-one-6-carboxylates as human GnRH receptor antagonists were discussed. 2-(2-Methylaminoethyl)pyridine was discovered to be a key feature for generating active compounds. The best compound from the series had 25 nM (K-i) binding affinity to human GnRH receptor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00779-x
• 作为产物：
  描述：

  1-(4-异丁氧基苯基)丙烷-1-酮 在 palladium on activated charcoal 盐酸 、 sodium azide 、 氢气 、 copper(ll) bromide 作用下， 以 四氢呋喃 、 乙醇 、 氯仿 、 乙酸乙酯 为溶剂， 20.0 ℃ 、248.21 kPa 条件下， 生成 2-Amino-1-(4-isobutoxy-phenyl)-propan-1-one
  参考文献：
  名称：

  Initial Structure–Activity Relationship Studies of a Novel Series of Pyrrolo[1,2-a]pyrimid-7-ones as GnRH Receptor Antagonists

  摘要：

  Initial SAR studies on 1-aminomethyl-2-aryl-3-cyano-pyrrolo[1,2-a]pyrimid-7-one-6-carboxylates as human GnRH receptor antagonists were discussed. 2-(2-Methylaminoethyl)pyridine was discovered to be a key feature for generating active compounds. The best compound from the series had 25 nM (K-i) binding affinity to human GnRH receptor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00779-x

文献信息

• Initial Structure–Activity Relationship Studies of a Novel Series of Pyrrolo[1,2-a]pyrimid-7-ones as GnRH Receptor Antagonists
  作者：Yun-Fei Zhu、R.Scott Struthers、Patrick J. Connors, Jr.、Yinghong Gao、Timothy D. Gross、John Saunders、Keith Wilcoxen、Greg J. Reinhart、Nicholas Ling、Chen Chen

  DOI：10.1016/s0960-894x(01)00779-x

  日期：2002.2

  Initial SAR studies on 1-aminomethyl-2-aryl-3-cyano-pyrrolo[1,2-a]pyrimid-7-one-6-carboxylates as human GnRH receptor antagonists were discussed. 2-(2-Methylaminoethyl)pyridine was discovered to be a key feature for generating active compounds. The best compound from the series had 25 nM (K-i) binding affinity to human GnRH receptor. (C) 2002 Elsevier Science Ltd. All rights reserved.