2-(3-formyl-1H-pyrrol-1-yl)benzenecarbonitrile | 156496-63-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-(3-formyl-1H-pyrrol-1-yl)benzenecarbonitrile
• 英文别名: 2-(3-formylpyrrol-1-yl)benzonitrile
• CAS: 156496-63-8
• 化学式: C₁₂H₈N₂O
• 分子量: 196.208
• InChiKey: VVYPZQZULJEHJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-哌嗪-1,2-苯异唑 、 2-(3-formyl-1H-pyrrol-1-yl)benzenecarbonitrile 在 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 生成 2-[3-[[4-(1,2-Benzoxazol-3-yl)piperazin-1-yl]methyl]pyrrol-1-yl]benzonitrile
  参考文献：
  名称：

  Phenylpyrroles, a new chemolibrary virtual screening class of 5-HT7 receptor ligands

  摘要：

  Virtual screening studies have identified a series of phenylpyrroles as novel 5-HT7 receptor ligands. The synthesis and the affinity for the 5-HT7 receptor of these phenylpyrroles are described. Some of these compounds exhibited high affinity for the 5-HT7 receptors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.059
• 作为产物：
  描述：

  2-氨基苯甲腈 在 溶剂黄146 、 三氯氧磷 作用下， 反应 3.0h， 生成 2-(3-formyl-1H-pyrrol-1-yl)benzenecarbonitrile
  参考文献：
  名称：

  Phenylpyrroles, a new chemolibrary virtual screening class of 5-HT7 receptor ligands

  摘要：

  Virtual screening studies have identified a series of phenylpyrroles as novel 5-HT7 receptor ligands. The synthesis and the affinity for the 5-HT7 receptor of these phenylpyrroles are described. Some of these compounds exhibited high affinity for the 5-HT7 receptors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.059

文献信息

• Novel HIV-1 protease inhibitors active against multiple PI-Resistant viral strains: coadministration with indinavir
  作者：Nancy J. Kevin、Joseph L. Duffy、Brian A. Kirk、Kevin T. Chapman、William A. Schleif、David B. Olsen、Mark Stahlhut、Carrie A. Rutkowski、Lawrence C. Kuo、Lixia Jin、Jiunn H. Lin、Emilio A. Emini、James R. Tata

  DOI：10.1016/j.bmcl.2003.08.049

  日期：2003.11

  HIV-1 protease inhibitors (PI) with an N-arylpyrrole moiety in the P-3 position afforded excellent antiviral potency and substantially improved aqueous solubility over previously reported variants. The rapid in vitro clearance of these compounds in human liver microsomes prompted oral coadministration with indinavir to hinder their metabolism by the cyctochrome P450 3A4 isozyme and allow for in vivo PK assessment. (C) 2003 Elsevier Ltd. All rights reserved.
• A Convenient Rearrangement of 1-Phenylpyrrole-2-carboxaldehydes into Their 3-Isomers
  作者：Patrick Dallemagne、Sylvain Rault、Frédéric Fabis、Hugues Dumoulin、Max Robba

  DOI：10.1080/00397919408010193

  日期：1994.7

  1-Phenylpyrrole-2-carboxaldehydes are selectively and in high yield converted by treatment with trifluoromethanesulfonic acid (triflic acid) to 1-phenylpyrrole-3-carboxaldehydes.
• Phenylpyrroles, a new chemolibrary virtual screening class of 5-HT7 receptor ligands
  作者：Magalie Paillet-Loilier、Frédéric Fabis、Alban Lepailleur、Ronan Bureau、Sabrina Butt-Gueulle、François Dauphin、Catherine Delarue、Hubert Vaudry、Sylvain Rault

  DOI：10.1016/j.bmcl.2005.05.059

  日期：2005.8

  Virtual screening studies have identified a series of phenylpyrroles as novel 5-HT7 receptor ligands. The synthesis and the affinity for the 5-HT7 receptor of these phenylpyrroles are described. Some of these compounds exhibited high affinity for the 5-HT7 receptors. (c) 2005 Elsevier Ltd. All rights reserved.