2-甲硫基乙醇乙酸酯 | 5862-47-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-甲硫基乙醇乙酸酯
• 英文名称: 2-(methylthio)ethyl acetate
• 英文别名: acetic acid-(2-methylsulfanyl-ethyl ester)；Essigsaeure-(2-methylmercapto-aethylester)；Essigsaeure-(2-methylmercapto-ethylester)；β-Acetoxyethyl-methylsulfid；Methylthio-2-ethylacetat；2-methylsulfanylethyl acetate
• CAS: 5862-47-5
• 化学式: C₅H₁₀O₂S
• mdl: MFCD00026215
• 分子量: 134.199
• InChiKey: CQIKBSVHIBIPGY-UHFFFAOYSA-N

物化性质

• LogP：
  1.04
• 物理描述：
  Clear colourless liquid; Sweet rancid meat-like aroma
• 溶解度：
  Practically insoluble or insoluble in water
• 密度：
  1.056-1.076 (20°)
• 折光率：
  1.456-1.467
• 保留指数：
  1505;1502;1464;1464;1503;1538;1490;1487

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  2-甲硫基乙醇乙酸酯 在 双氧水 作用下， 以 丙酮 为溶剂， 以49%的产率得到2-(methylsulfinyl)ethyl acetate
  参考文献：
  名称：

  Effects of volume and surface property in hydrolysis by acetylcholinesterase. The trimethyl site

  摘要：

  beta-Substituted ethyl acetates, XCH2CH2OCOCH3, have been prepared, and their hydrolysis by acetylcholinesterase has been studied. Log of enzymic reactivity, normalized for intrinsic reactivity in hydrolysis by hydroxide, log (kcat/Km)n, rises linearly with increasing refraction volume, MR (or RD25), for substrates with beta-X = H, Cl, Br, CH3CH2, (CH3)2CH, (CH3)2S+, (CH3)3N+, and (CH3)3C. Larger substituents may be accommodated, (CH3)3Si and (CH3CH2)3N+, with no further increase in rate. Substrates with beta-substituents CH3S, CH3S(O), (CH3)3N+(OH), and CH3S(O2) are less reactive than consistent with the relation with MR by factors of 5-40, indicating that hydrophobic surface and desolvation of the substrate--enzyme interface may be necessary for maximum reactivity correlated with MR. Values of log (kcat/Km)n for substrates with beta-substituents X = CH3S, Cl, Br, CH3CH2, (CH3)2CH, (CH3)3C, and (CH3)3Si rise linearly with increasing hydrophobicity, pi, but reactivity of substrates with X = (CH3)3N+ and (CH3)2S+ are more reactive than consistent with a relation to pi by factors of 300 and 40 and with X = CH3S(O2), CH3S(O), and (CH3)2N+(OH), by factors of 7-100. Reactivity appears related to (i) volume of the beta-substituent and its fit in its subsite, which is trimethyl rather than anionic, and (ii) the hydrophobicity of its surface.

  DOI：

  10.1021/jm00378a020
• 作为产物：
  描述：

  2-甲硫基乙醇 、 乙酰氯 在 吡啶 作用下， 生成 2-甲硫基乙醇乙酸酯
  参考文献：
  名称：

  极性β-取代基在乙酸乙酯酯气相热解中的作用

  摘要：

  DOI：

  10.1021/j100446a002

文献信息

• FUSED HETEROCYCLIC COMPOUND
  申请人：Ishikawa Tomoyasu

  公开号：US20100004238A1

  公开（公告）日：2010-01-07

  The present invention provides a fused heterocyclic compound having a tyrosine kinase inhibitory action, which is represented by the formula: wherein R 1 is a hydrogen atom, a halogen atom, or an optionally substituted group bonded via a carbon atom, a nitrogen atom or an oxygen atom; R 2 is a hydrogen atom, or an optionally substituted group bonded via a carbon atom or a sulfur atom, or R 1 and R 2 , or R 2 and R 3 are optionally bonded to each other to form an optionally substituted ring structure; R 3 is a hydrogen atom or an optionally substituted aliphatic hydrocarbon group, or R 3 is optionally bonded to the carbon atom on ring A to form an optionally substituted ring structure; ring A is an optionally substituted benzene ring; and ring B is (i) an optionally substituted fused ring, or (ii) a pyridine ring having optionally substituted carbamoyl (the pyridine ring is optionally further substituted).

  本发明提供了一种具有酪氨酸激酶抑制作用的融合杂环化合物，其表示为以下式子：其中，R1是氢原子、卤素原子或通过碳原子、氮原子或氧原子键合的可选取代基团；R2是氢原子或通过碳原子或硫原子键合的可选取代基团，或R1和R2，或R2和R3可选地键合形成可选取代的环状结构；R3是氢原子或可选取代的脂肪烃基团，或R3可选地键合到环A上的碳原子上形成可选取代的环状结构；环A是可选取代的苯环；环B是（i）可选取代的融合环，或（ii）具有可选取代的碳酰胺基团的吡啶环（吡啶环可进一步取代）。
• d-Orbital Resonance. II. Comparative Reactivity of Vinyldimethylsulfonium and Vinyltrimethylammonium Ions¹
  作者：W. von E. Doering、Kurt C. Schreiber

  DOI：10.1021/ja01608a002

  日期：1955.2.1
• Challenger; Simpson, Journal of the Chemical Society, 1948, p. 1596
  作者：Challenger、Simpson

  DOI：——

  日期：——
• Hoshino et al., Nippon Kagaku Zasshi, 1953, vol. 74, p. 510
  作者：Hoshino et al.

  DOI：——

  日期：——
• Effects of polar .beta.-substituents in the gas-phase pyrolysis of ethyl acetate esters
  作者：Gabriel Chuchani、Ignacio Martin、Jose A. Hernandez A.、Alexandra Rotinov、German Fraile、David B. Bigley

  DOI：10.1021/j100446a002

  日期：1980.5

表征谱图