3-[4-[(1S)-1-aminoethyl]phenyl]benzonitrile | 868631-60-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[4-[(1S)-1-aminoethyl]phenyl]benzonitrile
• CAS: 868631-60-1
• 化学式: C₁₅H₁₄N₂
• 分子量: 222.29
• InChiKey: SNMYOGXKPMUXLW-NSHDSACASA-N

物化性质

• 沸点：
  387.2±35.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-[4-[(1S)-1-aminoethyl]phenyl]benzonitrile 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 3-Chloro-N-[(S)-1-(3'-cyano-biphenyl-4-yl)-ethyl]-N-[(3,5-dichloro-phenylcarbamoyl)-methyl]-propionamide
  参考文献：
  名称：

  Biaryl diamides as potent melanin concentrating hormone receptor 1 antagonists

  摘要：

  Herein, we report the discovery of the potent and selective biaryl diamide derived MCH-R1 receptor antagonist 1, which was identified upon modification of a previously disclosed biaryl urea series. This paper describes one of the strategies incorporated to remove the highly mutagenic biarylaniline present in an otherwise promising biaryl urea series. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.043
• 作为产物：
  描述：

  (S)-(-)-1-(4-溴苯)乙胺 、 3-氰基苯硼酸 生成 3-[4-[(1S)-1-aminoethyl]phenyl]benzonitrile
  参考文献：
  名称：

  Biaryl diamides as potent melanin concentrating hormone receptor 1 antagonists

  摘要：

  Herein, we report the discovery of the potent and selective biaryl diamide derived MCH-R1 receptor antagonist 1, which was identified upon modification of a previously disclosed biaryl urea series. This paper describes one of the strategies incorporated to remove the highly mutagenic biarylaniline present in an otherwise promising biaryl urea series. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.043

文献信息

• Biaryl diamides as potent melanin concentrating hormone receptor 1 antagonists
  作者：Anandan Palani、Sherry Shapiro、Mark D. McBriar、John W. Clader、William J. Greenlee、Kim O’Neill、Brian Hawes

  DOI：10.1016/j.bmcl.2005.08.043

  日期：2005.12

  Herein, we report the discovery of the potent and selective biaryl diamide derived MCH-R1 receptor antagonist 1, which was identified upon modification of a previously disclosed biaryl urea series. This paper describes one of the strategies incorporated to remove the highly mutagenic biarylaniline present in an otherwise promising biaryl urea series. (c) 2005 Elsevier Ltd. All rights reserved.