3-[(叔丁氧基羰基)氨基]-1,1-联苯-3-羧酸 | 904086-01-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-[(叔丁氧基羰基)氨基]-1,1-联苯-3-羧酸
• 英文名称: 3'-tert-Butoxycarbonylamino-biphenyl-3-carboxylic acid
• 英文别名: 3'-((tert-Butoxycarbonyl)amino)-[1,1'-biphenyl]-3-carboxylic acid；3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
• CAS: 904086-01-7
• 化学式: C₁₈H₁₉NO₄
• 分子量: 313.353
• InChiKey: LDFRDLKJPCOLHU-UHFFFAOYSA-N

物化性质

• 沸点：
  463.4±38.0 °C(Predicted)
• 密度：
  1.222±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090

反应信息

• 作为产物：
  描述：

  3-溴苯甲酸甲酯 、 3-BOC-氨基苯基硼酸 在 sodium hydroxide 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 生成 3-[(叔丁氧基羰基)氨基]-1,1-联苯-3-羧酸
  参考文献：
  名称：

  Biaryl substituted alkylboronate esters as thrombin inhibitors

  摘要：

  Thrombin is a serine protease that plays an important role in the blood coagulation cascade, and is a target enzyme for new therapeutic agents. Ac-(D)-Phe-Pro-boroArg-OH (DuP714) was found to be a highly effective thrombin inhibitor. In order to reduce the peptidic nature of DuP 714, we have designed a series of novel biaryl substituted alkylboronate esters as potent thrombin inhibitors. The most potent compounds have subnanomolar affinity for thrombin. (C) 1997 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00254-0

文献信息

• Biaryl substituted alkylboronate esters as thrombin inhibitors
  作者：M.L. Quan、J. Wityak、C. Dominguez、J.V. Duncia、C.A. Kettner、C.D. Ellis、A.Y. Liauw、J.M. Park、J.B. Santella、R.M. Knabb、M.J. Thoolen、P.C. Weber、R.R. Wexler

  DOI：10.1016/s0960-894x(97)00254-0

  日期：1997.7

  Thrombin is a serine protease that plays an important role in the blood coagulation cascade, and is a target enzyme for new therapeutic agents. Ac-(D)-Phe-Pro-boroArg-OH (DuP714) was found to be a highly effective thrombin inhibitor. In order to reduce the peptidic nature of DuP 714, we have designed a series of novel biaryl substituted alkylboronate esters as potent thrombin inhibitors. The most potent compounds have subnanomolar affinity for thrombin. (C) 1997 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.