4-methoxy-2,5-dimethylphenyl methyl sulphide | 84910-74-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-methoxy-2,5-dimethylphenyl methyl sulphide
• 英文别名: 2-methoxy-5-(methylthio)-p-xylene；(4-Methoxy-2,5-dimethyl-phenyl)-methyl-sulfid；Methyl-(4-methoxy-2,5-dimethyl-phenyl)-sulfid；(4-Methoxy-2,5-dimethyl-phenyl)-methylsulfid；(4-Methoxy-2,5-dimethylphenyl)(methyl)sulfane；1-methoxy-2,5-dimethyl-4-methylsulfanylbenzene
• CAS: 84910-74-7
• 化学式: C₁₀H₁₄OS
• 分子量: 182.287
• InChiKey: ZXCXTVYMHGRFPV-UHFFFAOYSA-N

物化性质

• 熔点：
  65-66 °C(Solv: ethanol (64-17-5))
• 沸点：
  254.5±40.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  34.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-methoxy-2,5-dimethylphenyl methyl sulphide 在 铬酸 作用下， 以 溶剂黄146 为溶剂， 反应 0.5h， 生成 4-methoxy-2,5-dimethylphenyl methyl sulphoxide
  参考文献：
  名称：

  Baliah; Ekambaram, Journal of the Indian Chemical Society, 1991, vol. 68, # 5, p. 272 - 275

  摘要：

  DOI：
• 作为产物：
  描述：

  3-甲基-4-甲硫基苯酚 在 盐酸 、 氢氧化钾 、 汞 、 锌 、 三氯氧磷 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 30.17h， 生成 4-methoxy-2,5-dimethylphenyl methyl sulphide
  参考文献：
  名称：

  Sulfur analogs of psychotomimetic agents. 2. Analogs of (2,5-dimethoxy-4-methylphenyl)- and of (2,5-dimethoxy-4-ethylphenyl)isopropylamine

  摘要：

  The two thio analogues of each of the well-known psychotomimetic drugs DOM [(2,5-dimethoxy-4-methylphenyl)isopropylamine] and DOET [(2,5-dimethoxy-4-ethylphenyl)isopropylamine] have been synthesized and pharmacologically evaluated in man. The 5-thio isomers are more potent as psychotomimetic agents than the 2-thio isomers but still represent a drop of an order of magnitude in potency from the sulfur-free counterparts. The dithio analogue of DOM was synthesized and found to be without central activity at a dosage of approximately 50 times the mean effective dose of DOM.

  DOI：

  10.1021/jm00359a021

文献信息

• The dipole moments of some aryl methyl sulphides
  作者：V. Baliah、M. Uma

  DOI：10.1016/s0040-4020(01)99193-8

  日期：1963.1

  The electric dipole moments of a number of aryl methyl sulphides have been measured in benzene solution at 30° and the data discussed. The moments of p-aminophenyl methyl and p-dimethylaminophenyl methyl sulphide indicate that sulphur enters into d-orbital resonance in these compounds.

  已在苯溶液中于30°下测量了许多芳基甲基硫化物的电偶极矩，并讨论了数据。对-氨基苯基甲基和对-二甲基氨基苯基甲基硫化物的时刻表明，硫在这些化合物中进入d-轨道共振。
• Modulators of cystic fibrosis transmembrane conductance regulator
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US10258624B2

  公开（公告）日：2019-04-16

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R1, R2, R3, W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.

  本发明的特征是一种式 I 的化合物： 或其药学上可接受的盐，其中 R1、R2、R3、W、X、Y、Z、n、o、p 和 q 在本文中定义，用于治疗 CFTR 介导的疾病，如囊性纤维化。本发明还包括药物组合物、治疗方法及其试剂盒。
• JACOB, P. ,, III;SHULGIN, A. T., J. MED. CHEM., 1983, 26, N 5, 746-752
  作者：JACOB, P. ,, III、SHULGIN, A. T.

  DOI：——

  日期：——
• MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20180185364A1

  公开（公告）日：2018-07-05

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.