[2-羟基-3-(4-硫代-4H-吡啶-1-基)丙基]氨基甲酸叔丁酯 | 192577-40-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: [2-羟基-3-(4-硫代-4H-吡啶-1-基)丙基]氨基甲酸叔丁酯
• 英文名称: [2-hydroxy-3-(4-thioxo-4H-pyridin-1-yl)propyl]carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[2-hydroxy-3-(4-sulfanylidenepyridin-1-yl)propyl]carbamate
• CAS: 192577-40-5
• 化学式: C₁₃H₂₀N₂O₃S
• 分子量: 284.379
• InChiKey: WDSAGICNPWHUIW-UHFFFAOYSA-N

物化性质

• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  93.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [2-羟基-3-(4-硫代-4H-吡啶-1-基)丙基]氨基甲酸叔丁酯 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Anti-MRSA cephems. Part 2

  摘要：

  Forty-five novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel cinnamic acid moieties at C-7 that were synthesized using a key Heck reaction followed by nucleophilic aromatic substitution reactions. The most active compound (41) displayed an MIC90 against MRSA of 1.0 mug/mL, and a PD50 of 0.8 mg/kg. Compound 14 was found to be very safe in a mouse model of acute toxicity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00336-x
• 作为产物：
  描述：

  吡喃-4-硫酮 、 3-氨基-2-羟基丙基氨基甲酸叔丁酯 以 乙醇 为溶剂， 反应 18.0h， 以30%的产率得到[2-羟基-3-(4-硫代-4H-吡啶-1-基)丙基]氨基甲酸叔丁酯
  参考文献：
  名称：

  Anti-MRSA cephems. Part 2

  摘要：

  Forty-five novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel cinnamic acid moieties at C-7 that were synthesized using a key Heck reaction followed by nucleophilic aromatic substitution reactions. The most active compound (41) displayed an MIC90 against MRSA of 1.0 mug/mL, and a PD50 of 0.8 mg/kg. Compound 14 was found to be very safe in a mouse model of acute toxicity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00336-x

文献信息

• Anti-MRSA cephems. Part 2
  作者：Dane M. Springer、Bing-Yu Luh、Jason Goodrich、Joanne J. Bronson

  DOI：10.1016/s0968-0896(02)00336-x

  日期：2003.1

  Forty-five novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel cinnamic acid moieties at C-7 that were synthesized using a key Heck reaction followed by nucleophilic aromatic substitution reactions. The most active compound (41) displayed an MIC90 against MRSA of 1.0 mug/mL, and a PD50 of 0.8 mg/kg. Compound 14 was found to be very safe in a mouse model of acute toxicity. (C) 2002 Elsevier Science Ltd. All rights reserved.