4-(methylsulfonyl)-2-propylbenzoic acid | 1426385-47-8

• 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: 4-(methylsulfonyl)-2-propylbenzoic acid
• 英文别名: 4-Methylsulfonyl-2-propylbenzoic acid
• CAS: 1426385-47-8
• 化学式: C₁₁H₁₄O₄S
• 分子量: 242.296
• InChiKey: PWLBLQUOJJZSGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7-(3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine 、 4-(methylsulfonyl)-2-propylbenzoic acid 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 7-(1H-Benzimidazol-6-yl)-4-{[4-(methylsulfonyl)-2-propylphenyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
  参考文献：
  名称：

  Discovery of a Novel Class of Highly Potent, Selective, ATP-Competitive, and Orally Bioavailable Inhibitors of the Mammalian Target of Rapamycin (mTOR)

  摘要：

  A series of novel, highly potent, selective, and ATP-competitive mammalian target of rapamycin (mTOR) inhibitors based on a benzoxazepine scaffold have been identified. Lead optimization resulted in the discovery of inhibitors with low nanomolar activity and greater than 1000-fold selectivity over the closely related PI3K kinases. Compound 28 (XL388) inhibited cellular phosphorylation of mTOR complex 1 (p-p70S6K, pS6, and p-4E-BP1) and mTOR complex 2 (pAKT (S473)) substrates. Furthermore, this compound displayed good pharmacokinetics and oral exposure in multiple species with moderate bioavailability. Oral administration of compound 28 to athymic nude mice implanted with human tumor xenografts afforded significant and dose-dependent antitumor activity.

  DOI：

  10.1021/jm3007933
• 作为产物：
  描述：

  2-bromo-4-(methylsulfonyl)benzoic acid 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium carbonate 、 sodium hydroxide 、 silver(l) oxide 、 三甲基硅烷化重氮甲烷 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 二氯甲烷 、 水 为溶剂， 反应 22.0h， 生成 4-(methylsulfonyl)-2-propylbenzoic acid
  参考文献：
  名称：

  Discovery of a Novel Class of Highly Potent, Selective, ATP-Competitive, and Orally Bioavailable Inhibitors of the Mammalian Target of Rapamycin (mTOR)

  摘要：

  A series of novel, highly potent, selective, and ATP-competitive mammalian target of rapamycin (mTOR) inhibitors based on a benzoxazepine scaffold have been identified. Lead optimization resulted in the discovery of inhibitors with low nanomolar activity and greater than 1000-fold selectivity over the closely related PI3K kinases. Compound 28 (XL388) inhibited cellular phosphorylation of mTOR complex 1 (p-p70S6K, pS6, and p-4E-BP1) and mTOR complex 2 (pAKT (S473)) substrates. Furthermore, this compound displayed good pharmacokinetics and oral exposure in multiple species with moderate bioavailability. Oral administration of compound 28 to athymic nude mice implanted with human tumor xenografts afforded significant and dose-dependent antitumor activity.

  DOI：

  10.1021/jm3007933

文献信息

• Titanium-magnesium/manganese-aluminum catalyst and process for olefin polymerization
  申请人：PHILLIPS PETROLEUM COMPANY

  公开号：EP0002521A1

  公开（公告）日：1979-06-27

  Polymerization of alpha monoolefins employing a catalyst comprising (A) a component formed by intensive mixing (milling) of titanium halide, a Lewis base, anhydrous magnesium or manganese chloride, and an unsaturated additive, (B) trihydrocarbylaluminum and, optionally, a Lewis base, and optionally (C) a dihydrocarbyl aluminum halide.

  使用一种催化剂聚合α-单烯烃，该催化剂包括（A）由卤化钛、路易斯碱、无水氯化镁或氯化锰和不饱和添加剂经强化混合（研磨）形成的组分，（B）三氢羰基铝和可选的路易斯碱，以及可选的（C）二氢羰基卤化铝。
• Process for polymerizing butene-1
  申请人：PHILLIPS PETROLEUM COMPANY

  公开号：EP0002522A1

  公开（公告）日：1979-06-27

  Butene-1 is polymerized employing a catalyst system comprising (A) a component formed by intensive mixing (milling) of titanium halide, a Lewis base, anhydrous magnesium or manganese chloride, and an unsaturated additive (B) a trihydrocarbylaluminum, a further Lewis base and a dialkylaluminum halide.

  丁烯-1 采用一种催化剂体系进行聚合，该催化剂体系包括 (A) 一种由卤化钛、一种路易斯碱、无水氯化镁或氯化锰和一种不饱和添加剂通过强化混合（研磨）形成的组分 (B) 一种三氢羰基铝、另一种路易斯碱和一种二烷基卤化铝。
• US4242480A
  申请人：——

  公开号：US4242480A

  公开（公告）日：1980-12-30
• US4312784A
  申请人：——

  公开号：US4312784A

  公开（公告）日：1982-01-26
• US4330648A
  申请人：——

  公开号：US4330648A

  公开（公告）日：1982-05-18