1-(4-isothiocyanato-phenyl)-propan-1-one | 81172-32-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-isothiocyanato-phenyl)-propan-1-one
• 英文别名: 1-(4-Isothiocyanato-phenyl)-propan-1-on；1-(4-Isothiocyanatophenyl)-1-propanone；1-(4-isothiocyanatophenyl)propan-1-one
• CAS: 81172-32-9
• 化学式: C₁₀H₉NOS
• 分子量: 191.254
• InChiKey: GAPARYKSAWEAAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  61.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-amino-N,N-bis(3-methylbutyl)-3-[(3-piperidin-1-ylpropyl)amino]benzamide 、 1-(4-isothiocyanato-phenyl)-propan-1-one 生成 N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-2-(4-propionylphenylamino)-3H-benzo[d]imidazole-5-carboxamide
  参考文献：
  名称：

  Identification of a novel series of benzimidazoles as potent and selective antagonists of the human melanocortin-4 receptor

  摘要：

  A novel series of benzimidazoles was identified and optimized, leading to the discovery of potent and selective antagonists of the human melanocortin-4 receptor. In addition, compound 5i was shown to cross the blood-brain barrier after intravenous dosing in rats. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.010
• 作为产物：
  描述：

  4-胺基丙苯酮 在 盐酸 、 三氯硫氯甲烷 、 tin(ll) chloride 作用下， 生成 1-(4-isothiocyanato-phenyl)-propan-1-one
  参考文献：
  名称：

  Some Phenylthiourea Derivatives and their Antituberculous Activity

  摘要：

  DOI：

  10.1021/ja01542a043

文献信息

• NOVEL DERIVATIVES OF BENZIMIDAZOLE AND IMIDAZO-PYRIDINE AND THEIR USE AS MEDICAMENTS
  申请人：POITOUT Lydie

  公开号：US20090270372A1

  公开（公告）日：2009-10-29

  A subject of the present Application is novel derivatives of benzimidazole and imidazopyridine which have a good affinity for certain sub-types of melanocortin receptors, in particular the MC4 receptors. They are particularly useful for treating pathological conditions and diseases in which one or more melanocortin receptors are involved. The invention also relates to pharmaceutical compositions containing said products.

  本申请的主题是苯并咪唑和咪唑吡啶的新衍生物，它们对于某些亚型的黑色素皮质素受体，特别是MC4受体具有良好的亲和力。它们特别适用于治疗涉及一个或多个黑色素皮质素受体的病理条件和疾病。本发明还涉及含有上述产物的制药组合物。
• Some Phenylthiourea Derivatives and their Antituberculous Activity
  作者：L. Doub、L. M. Richardson、D. R. Herbst、M. L. Black、O. L. Stevenson、L. L. Bambas、G. P. Youmans、A. S. Youmans

  DOI：10.1021/ja01542a043

  日期：1958.5
• Identification of a novel series of benzimidazoles as potent and selective antagonists of the human melanocortin-4 receptor
  作者：Lydie Poitout、Valérie Brault、Carole Sackur、Sonia Bernetière、José Camara、Pascale Plas、Pierre Roubert

  DOI：10.1016/j.bmcl.2007.06.010

  日期：2007.8

  A novel series of benzimidazoles was identified and optimized, leading to the discovery of potent and selective antagonists of the human melanocortin-4 receptor. In addition, compound 5i was shown to cross the blood-brain barrier after intravenous dosing in rats. (c) 2007 Elsevier Ltd. All rights reserved.