3-[2-(4-methylphenyl)ethyl]thiophene | 190520-87-7

• 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: 3-[2-(4-methylphenyl)ethyl]thiophene
• CAS: 190520-87-7
• 化学式: C₁₃H₁₄S
• 分子量: 202.32
• InChiKey: RCMXWFXGIZEKLB-UHFFFAOYSA-N

物化性质

• 沸点：
  282.0±9.0 °C(Predicted)
• 密度：
  1.072±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  3-[2-(4-methylphenyl)ethyl]thiophene 、 4-溴-3-甲基异噁唑-5-胺 在 氯磺酸 、 五氯化磷 、 sodium hydride 、 三氯氧磷 作用下， 生成 N-(4-bromo-3-methyl-5-isoxazolyl)-3-(4-methylphenethyl)thiophene-2-sulfonamide
  参考文献：
  名称：

  Amide bond surrogates: A study in thiophenesulfonamide based endothelin receptor antagonists

  摘要：

  The potential proteolytic instability of the amide bond present in some ETA selective thiophenesulfonamide endothelin antagonists exemplified by TBC-10708 led us to investigate the replacement of this moiety with stable amide bond surrogates such as a trans double bond and an ethylene spacer. The effect of these replacements on the binding affinity is described. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00133-9
• 作为产物：
  描述：

  4-甲基苄基膦酸二乙酯 在 palladium on activated charcoal 氢气 、 sodium hydride 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 25.0 ℃ 、413.69 kPa 条件下， 反应 48.0h， 生成 3-[2-(4-methylphenyl)ethyl]thiophene
  参考文献：
  名称：

  Amide bond surrogates: A study in thiophenesulfonamide based endothelin receptor antagonists

  摘要：

  The potential proteolytic instability of the amide bond present in some ETA selective thiophenesulfonamide endothelin antagonists exemplified by TBC-10708 led us to investigate the replacement of this moiety with stable amide bond surrogates such as a trans double bond and an ethylene spacer. The effect of these replacements on the binding affinity is described. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00133-9

文献信息

• Amide bond surrogates: A study in thiophenesulfonamide based endothelin receptor antagonists
  作者：B. Raju、Ilya Okun、Fiona Stavros、Ming Fai Chan

  DOI：10.1016/s0960-894x(97)00133-9

  日期：1997.1

  The potential proteolytic instability of the amide bond present in some ETA selective thiophenesulfonamide endothelin antagonists exemplified by TBC-10708 led us to investigate the replacement of this moiety with stable amide bond surrogates such as a trans double bond and an ethylene spacer. The effect of these replacements on the binding affinity is described. (C) 1997 Elsevier Science Ltd.