8-(4-benzyloxyphenoxy)octan-1-ol | 519186-18-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 8-(4-benzyloxyphenoxy)octan-1-ol
• 英文别名: 1-Octanol, 8-[4-(phenylmethoxy)phenoxy]-；8-(4-phenylmethoxyphenoxy)octan-1-ol
• CAS: 519186-18-6
• 化学式: C₂₁H₂₈O₃
• 分子量: 328.452
• InChiKey: MXZHEKRLIQQOHP-UHFFFAOYSA-N

物化性质

• 熔点：
  94-95 °C
• 沸点：
  485.6±30.0 °C(Predicted)
• 密度：
  1.055±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  24
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  8-(4-benzyloxyphenoxy)octan-1-ol 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.5h， 生成 8-(4-benzyloxyphenoxy)-1-octyl 2-amino-3-phenylpropionate
  参考文献：
  名称：

  Antibacterial Nicotinamide Adenine Dinucleotide Synthetase Inhibitors:  Amide- and Ether-Linked Tethered Dimers with α-Amino Acid End Groups

  摘要：

  Tethered dimers incorporating natural alpha-amino acid end groups were synthesized, including examples in which the previously reported esterase-sensitive ester linker was replaced with more stable amide or ether linkers. These compounds remained effective both as inhibitors of NAD synthetase and as potent antibacterial agents for Gram-positive strains. Studies on nonspecific effects, including detergent properties and promiscuous inhibition, suggested little contribution to observed activities.

  DOI：

  10.1021/jm061349l
• 作为产物：
  描述：

  8-溴辛酸乙酯 在 lithium aluminium tetrahydride 、 potassium carbonate 作用下， 以 乙醚 、 环己酮 为溶剂， 反应 8.0h， 生成 8-(4-benzyloxyphenoxy)octan-1-ol
  参考文献：
  名称：

  Keller, Patrick, Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 123, p. 247 - 256

  摘要：

  DOI：

文献信息

• Antibacterial Nicotinamide Adenine Dinucleotide Synthetase Inhibitors:  Amide- and Ether-Linked Tethered Dimers with α-Amino Acid End Groups
  作者：Sadanandan E. Velu、Liyuan Mou、Chi-Hao Luan、Zhengrong W. Yang、Lawrence J. DeLucas、Christie G. Brouillette、Wayne J. Brouillette

  DOI：10.1021/jm061349l

  日期：2007.5.1

  Tethered dimers incorporating natural alpha-amino acid end groups were synthesized, including examples in which the previously reported esterase-sensitive ester linker was replaced with more stable amide or ether linkers. These compounds remained effective both as inhibitors of NAD synthetase and as potent antibacterial agents for Gram-positive strains. Studies on nonspecific effects, including detergent properties and promiscuous inhibition, suggested little contribution to observed activities.
• Keller, Patrick, Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 123, p. 247 - 256
  作者：Keller, Patrick

  DOI：——

  日期：——