2-氯-6-苄氧基苯甲腈 | 92161-40-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-氯-6-苄氧基苯甲腈
• 英文名称: 2-benzyloxy-6-chlorobenzonitrile
• 英文别名: 2-Benzyloxy-6-chlorbenzonitril；2-chloro-6-benzyloxybenzonitrile；2-chloro-6-phenylmethoxybenzonitrile
• CAS: 92161-40-5
• 化学式: C₁₄H₁₀ClNO
• mdl: MFCD00016374
• 分子量: 243.692
• InChiKey: CEFUICQUABSEPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-氯-6-苄氧基苯甲腈 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以66%的产率得到2-氯-6-羟基苯腈
  参考文献：
  名称：

  Discovery of potent and orally bioavailable N,N′-diarylurea antagonists for the CXCR2 chemokine receptor

  摘要：

  A series of 3-substituted N,N'-diarylureas was prepared and the structure-activity relationship relative to CXCR2 receptor affinity as well as their pharmacokinetic properties were examined. In vitro microsomal metabolism studies indicated that the lower clearance rates of the 3-sulfonamido-substituted compounds were most likely due to the suppression of glucuronidation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.097

文献信息

• Discovery of potent and orally bioavailable N,N′-diarylurea antagonists for the CXCR2 chemokine receptor
  作者：Qi Jin、Hong Nie、Brent W. McCleland、Katherine L. Widdowson、Michael R. Palovich、John D. Elliott、Richard M. Goodman、Miriam Burman、Henry M. Sarau、Keith W. Ward、Melanie Nord、Bonnie M. Orr、Peter D. Gorycki、Jakob Busch-Petersen

  DOI：10.1016/j.bmcl.2004.06.097

  日期：2004.9

  A series of 3-substituted N,N'-diarylureas was prepared and the structure-activity relationship relative to CXCR2 receptor affinity as well as their pharmacokinetic properties were examined. In vitro microsomal metabolism studies indicated that the lower clearance rates of the 3-sulfonamido-substituted compounds were most likely due to the suppression of glucuronidation. (C) 2004 Elsevier Ltd. All rights reserved.
• Evaluation of Potent and Selective Small-Molecule Antagonists for the CXCR2 Chemokine Receptor
  作者：Katherine L. Widdowson、John D. Elliott、Daniel F. Veber、Hong Nie、Melvin C. Rutledge、Brent W. McCleland、Jia-Ning Xiang、Anthony J. Jurewicz、Robert P. Hertzberg、James J. Foley、Don E. Griswold、Lenox Martin、Judithann M. Lee、John R. White、Henry M. Sarau

  DOI：10.1021/jm034248l

  日期：2004.3.1

  N,N'-Diarylureas were prepared, and the structure-activity relationship relative to the CXCR2 receptor was examined. This led to the identification of a potent and highly selective CXCR2 antagonist, which in addition was shown to be functionally active both in vitro against human neutrophils and in vivo in rabbit models of ear edema and neutropenia.