methyl 2-(benzylthio)propanoate | 33767-29-2

• 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: methyl 2-(benzylthio)propanoate
• 英文别名: α-Benzylthio-propionsaeuremethylester；Methyl 2-benzylsulfanylpropanoate
• CAS: 33767-29-2
• 化学式: C₁₁H₁₄O₂S
• mdl: MFCD16040579
• 分子量: 210.297
• InChiKey: IBJSJDJXJTUZBY-UHFFFAOYSA-N

物化性质

• 沸点：
  286.6±23.0 °C(Predicted)
• 密度：
  1.109±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl 2-(benzylthio)propanoate 、 4-methyl piperazine-1-yl biguanide hydrochloride 在 sodium 、 盐酸 作用下， 以 甲醇 为溶剂， 以27.39%的产率得到4-(1-(benzylthio)ethyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine hydrochloride
  参考文献：
  名称：

  Seleno-vs. thioether triazine derivatives in search for new anticancer agents overcoming multidrug resistance in lymphoma

  摘要：

  DOI：

  10.1016/j.ejmech.2022.114761
• 作为产物：
  描述：

  2-（苄硫基）丙酸| 在 吡啶 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 methyl 2-(benzylthio)propanoate
  参考文献：
  名称：

  Trichosporon beigelli esterase (TBE): a versatile esterase for the resolution of economically important racemates

  摘要：

  A hydrolase producing strain Trichosporon beigelli esterase (TBE) isolated from local cottage cheese in its native form has displayed versatility and high efficacy in the kinetic resolution of a wide range of economically important substrates, which include racemic secondary alcohols, such as 1-(6-methoxy-2-naphtliyl)ethanol (E similar to 316), 1-(3,4-methylenedioxyphenyl)ethanol and pentanol (E similar to 180 and 156 resp.), and alkyl esters of carboxylic acids such as ibuprofen (E similar to 340), 2-(benzylthio)propanoic acid (E similar to 1000). In other substrates such as in the primary alcohol 2-(6-methoxy-2-naphthyl)propan-1-ol and carboxylic acids such as 2-(5-bromo-6-methoxy-2-naphthyl)propanoic acid, 2-(2-naphthyloxy)propanoic acid, and substituted 2-thiopropanoic acids, it displayed moderate to low selectivity. Commercial lipases such as CCL, PPL, and PSL were also used in the resolution of the substrates for comparative studies. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2005.07.009