4-[(甲基硫代)甲基]苯甲酸 | 67003-48-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-[(甲基硫代)甲基]苯甲酸
• 英文名称: 4-(methylthiomethyl)benzoic acid
• 英文别名: α-methylthio-4-toluic acid；p-HO2CBnSMe；4-[(Methylsulfanyl)methyl]benzoic acid；4-(methylsulfanylmethyl)benzoic acid
• CAS: 67003-48-9
• 化学式: C₉H₁₀O₂S
• mdl: MFCD06373463
• 分子量: 182.243
• InChiKey: RRZKHKRMPGMOFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 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：

  [Mn12(OAc)16(H2O)4O12]*2AcOH*4H2O 、 4-[(甲基硫代)甲基]苯甲酸 以 甲苯 为溶剂， 生成 [Mn12(α-methylthio-4-toluic acid-H)16(H2O)4O12]
  参考文献：
  名称：

  Insertion of a functionalised single molecule magnet into preformed self-assembled monolayers

  摘要：

  A new method to graft Mn12 magnetic clusters to surface has been investigated. Starting from the preparation of a simple monolayer of aromatic sulfur based molecules organised on gold surface, a Mn12 functionalised with similar moieties is included into the bidimensional lattice. This new derivative has been fully characterised in its bulk structural and magnetic features and grafted into two types of preformed self-assembled monolayer on gold and characterised by means of scanning tunneling microscopy. A dependence of the morphology of such adsorbates on the starting monolayer, in terms of the homogeneity of the deposit and isolation of single SMMs has been found and discussed. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.03.036
• 作为产物：
  描述：

  4-(methylthiomethyl)benzonitrile 在 sodium hydroxide 作用下， 反应 5.0h， 以3.8 g的产率得到4-[(甲基硫代)甲基]苯甲酸
  参考文献：
  名称：

  Biotransformation of organic sulfides. Part 6. Formation of chiral para-substituted benzyl methyl sulfoxides by Helminthosporium species NRRL 4671

  摘要：

  The fungus Helminthosporium species NRRL 4671 has been used for the biotransformation of a series of para-substituted benzyl sulfides with substituent groups consisting of trifluoromethyl, halo, hydroxy, methoxy, acetoxy, nitro, cyano, amino, acetamido, acyl and carboxylic acid units. In all cases, sulfoxide formation occurred in good yield and with predominant (S) chirality at the sulfur position. A minor amount of sulfone product was also obtained from the halo- and methoxy-substituted substrates.

  DOI：

  10.1016/0957-4166(95)00199-y

文献信息

• GSK-3BETAINHIBITOR
  申请人：Itoh Fumio

  公开号：US20100069381A1

  公开（公告）日：2010-03-18

  For the purpose of providing a GSK-3β inhibitor containing an oxadiazole compound or a salt thereof or a prodrug thereof useful as an agent for the prophylaxis or treatment of a GSK-3β-related pathology or disease, the present invention provides a GSK-3β inhibitor containing a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof or a prodrug thereof.

  为了提供一种含有噁二唑化合物或其盐或其前药的GSK-3β抑制剂，用作GSK-3β相关病理或疾病的预防或治疗剂，本发明提供了一种含有由以下式（I）表示的化合物的GSK-3β抑制剂： 其中每个符号如规范中定义，或其盐或其前药。
• Probing the scope of the sulfoxidation activity of vanadium bromoperoxidase from Ascophyllum nodosum
  作者：Hilda B ten Brink、Herbert L Holland、Hans E Schoemaker、Hester van Lingen、Ron Wever

  DOI：10.1016/s0957-4166(99)00514-5

  日期：1999.12

  the corresponding sulfide in the presence of hydrogen peroxide. Investigation of the sulfoxidation activity of this enzyme shows that activating substituents at the para-position of the aromatic ring of methyl phenyl sulfide positively influence the selectivity of the reaction, whereas strongly electron-withdrawing groups cancel the catalyzed sulfoxidation reaction. The first evidence is presented that

  先前已经表明，来自结壳菌的钒溴过氧化物酶介导在过氧化氢存在下由相应的硫化物产生具有91％对映体过量的（R）-甲基苯基亚砜。对这种酶的硫氧化活性的研究表明，在甲基苯基硫醚的芳环对位的活化取代基对反应的选择性产生积极影响，而强吸电子基团则取消了催化的硫氧化反应。提出的第一个证据是钒溴过氧化物酶以高动力学分辨率催化外消旋非芳族环状硫醚的硫氧化反应。
• US5618981A
  申请人：——

  公开号：US5618981A

  公开（公告）日：1997-04-08
• US5808164A
  申请人：——

  公开号：US5808164A

  公开（公告）日：1998-09-15
• Biotransformation of organic sulfides. Part 6. Formation of chiral para-substituted benzyl methyl sulfoxides by Helminthosporium species NRRL 4671
  作者：Herbert L. Holland、Frances M. Brown、Brett G. Larsen

  DOI：10.1016/0957-4166(95)00199-y

  日期：1995.7

  The fungus Helminthosporium species NRRL 4671 has been used for the biotransformation of a series of para-substituted benzyl sulfides with substituent groups consisting of trifluoromethyl, halo, hydroxy, methoxy, acetoxy, nitro, cyano, amino, acetamido, acyl and carboxylic acid units. In all cases, sulfoxide formation occurred in good yield and with predominant (S) chirality at the sulfur position. A minor amount of sulfone product was also obtained from the halo- and methoxy-substituted substrates.