[2H5]-乙氧基苯 | 29051-95-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: [2H5]-乙氧基苯
• 英文名称: (Ethoxy-d5)benzene
• 英文别名: D(5)-Ethylphenylether；pentadeuterioethoxy-benzene；d5-1-ethoxybenzene；d5-Phenylethanol；1,1,2,2,2-pentadeuterioethoxybenzene
• CAS: 29051-95-4
• 化学式: C₈H₁₀O
• 分子量: 127.127
• InChiKey: DLRJIFUOBPOJNS-ZBJDZAJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  氘代溴乙烷 、 苯酚 在 氢氧化钾 、 四丁基氢氧化铵 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 [2H5]-乙氧基苯
  参考文献：
  名称：

  Supersonic jet studies of ethoxybenzenes: geometry of their minimum energy conformations

  摘要：

  Supersonic jet mass resolved excitation spectroscopy and MOPAC 5/AM1 calculations are employed to demonstrate that the minimum energy conformation of ethoxybenzene and a number of its ortho-unsubstituted (i.e., sterically unhindered) derivatives is the planar form for which tau-1(C(ortho)-C(ipso)-O-C-beta) = 0-degrees and tau-2(C(ipso)-O-C-beta-C-gamma) = 180-degrees. For 1-ethoxy-3-methylbenzene, two spectroscopic origin transitions are observed, one each for the conformations in which the C-beta-H2-C-gamma-H3 fragment is syn and anti to the C(3)-methyl substituent. For 1-ethoxy-4-ethylbenzene, a single origin transition is observed, as demonstrated by examination of two deuteriated derivatives.

  DOI：

  10.1021/jo00021a019

文献信息

• ETHOXYPHENYLMETHYL INHIBITORS OF SGLT2
  申请人：Gant Thomas G.

  公开号：US20100167988A1

  公开（公告）日：2010-07-01

  The present invention relates to new ethoxyphenylmethyl modulators of SGLT2, pharmaceutical compositions thereof, and methods of use thereof.

  本发明涉及新的SGLT2乙氧基苯基甲基调节剂，其制药组合物以及使用方法。
• Supersonic jet studies of ethoxybenzenes: geometry of their minimum energy conformations
  作者：E. R. Bernstein、Hoong Sun Im、Mark A. Young、Henry V. Secor、Ronald L. Bassfield、Jeffrey I. Seeman

  DOI：10.1021/jo00021a019

  日期：1991.10

  Supersonic jet mass resolved excitation spectroscopy and MOPAC 5/AM1 calculations are employed to demonstrate that the minimum energy conformation of ethoxybenzene and a number of its ortho-unsubstituted (i.e., sterically unhindered) derivatives is the planar form for which tau-1(C(ortho)-C(ipso)-O-C-beta) = 0-degrees and tau-2(C(ipso)-O-C-beta-C-gamma) = 180-degrees. For 1-ethoxy-3-methylbenzene, two spectroscopic origin transitions are observed, one each for the conformations in which the C-beta-H2-C-gamma-H3 fragment is syn and anti to the C(3)-methyl substituent. For 1-ethoxy-4-ethylbenzene, a single origin transition is observed, as demonstrated by examination of two deuteriated derivatives.