| 905308-48-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 905308-48-7
• 化学式: C₁₂H₁₃NO₂
• 分子量: 203.241
• InChiKey: UZBRFVYLTUDMTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  324.1±30.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.97
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.09
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 盐酸羟胺 、 碳酸氢钠 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 14.0h， 生成
  参考文献：
  名称：

  Discovery of 3-arylpropionic acids as potent agonists of sphingosine-1-phosphate receptor-1 (S1P1) with high selectivity against all other known S1P receptor subtypes

  摘要：

  A series of 3-arylpropionic acids were synthesized as S1P(1) receptor agonists. Structure-activity relationship studies on the pendant phenyl ring revealed several structural features offering selectivity of S1P(1) binding against S1P(2-5). These highly selective SIP, agonists induced peripheral blood lymphocyte lowering in mice and one of them was found to be efficacious in a rat skin transplantation model, supporting that S1P(1) agonism is primarily responsible for the immunosuppressive efficacy observed in preclinical animal models. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.084
• 作为产物：
  描述：

  4-溴-2-甲基苯腈 在 palladium on activated charcoal bis(tri-tert-butylphosphine)palladium(0) 、 N-甲基二环己基胺 、 氢气 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 20.0~70.0 ℃ 、103.42 kPa 条件下， 生成
  参考文献：
  名称：

  Discovery of 3-arylpropionic acids as potent agonists of sphingosine-1-phosphate receptor-1 (S1P1) with high selectivity against all other known S1P receptor subtypes

  摘要：

  A series of 3-arylpropionic acids were synthesized as S1P(1) receptor agonists. Structure-activity relationship studies on the pendant phenyl ring revealed several structural features offering selectivity of S1P(1) binding against S1P(2-5). These highly selective SIP, agonists induced peripheral blood lymphocyte lowering in mice and one of them was found to be efficacious in a rat skin transplantation model, supporting that S1P(1) agonism is primarily responsible for the immunosuppressive efficacy observed in preclinical animal models. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.084