(4-Cyanophenyl)methyl chloroformate | 39545-33-0

• 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: (4-Cyanophenyl)methyl chloroformate
• 英文别名: (4-cyanophenyl)methyl carbonochloridate
• CAS: 39545-33-0
• 化学式: C₉H₆ClNO₂
• 分子量: 195.605
• InChiKey: CPDDDQFSLIIQOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (4-Cyanophenyl)methyl chloroformate 、 4-丙烯基氨基哌啶-1-羧酸叔丁酯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl 4-(allyl(((4-cyanobenzyl)oxy)carbonyl)amino)piperidine-1-carboxylate
  参考文献：
  名称：

  Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion

  摘要：

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.033
• 作为产物：
  描述：

  光气 、 4-(羟甲基)苯甲腈 在 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 生成 (4-Cyanophenyl)methyl chloroformate
  参考文献：
  名称：

  Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion

  摘要：

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.033

文献信息

• US4000297A
  申请人：——

  公开号：US4000297A

  公开（公告）日：1976-12-28
• Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): Optimization of the amine portion
  作者：Maosheng Duan、Jennifer Peckham、Mark Edelstein、Robert Ferris、Wieslaw M. Kazmierski、Andrew Spaltenstein、Pat Wheelan、Zhiping Xiong

  DOI：10.1016/j.bmcl.2010.10.033

  日期：2010.12

  Several series of carbamate, urea and carboxamide-based CCR5 antagonists have been discovered via optimizations at the amine portion of lead compound 2. All compounds were evaluated for their antiviral activities. Lead urea 29 showed good pharmacokinetic properties, justifying further development of this series. (C) 2010 Elsevier Ltd. All rights reserved.