3-(2-bromo-4-methylphenyl)propanoic acid | 829-57-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-(2-bromo-4-methylphenyl)propanoic acid
• 英文别名: 3-(2-Brom-4-methyl-phenyl)-propionsaeure
• CAS: 829-57-2
• 化学式: C₁₀H₁₁BrO₂
• mdl: MFCD09999372
• 分子量: 243.1
• InChiKey: YOZNOKVYPIBZHS-UHFFFAOYSA-N

物化性质

• 熔点：
  90-91 °C
• 沸点：
  346.3±27.0 °C(Predicted)
• 密度：
  1.465±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(2-bromo-4-methylphenyl)propanoic acid 在 吡啶 、 盐酸 、 PPA 、 汞 、 锌 作用下， 反应 24.0h， 生成 6-methyl-indan-4-carbonitrile
  参考文献：
  名称：

  Munavalli,S.; Ourisson,G., Bulletin de la Societe Chimique de France, 1964, p. 3103 - 3112

  摘要：

  DOI：
• 作为产物：
  描述：

  2-溴-4-甲基苯甲醛 在 吡啶 、 sodium hydroxide 、 sodium amalgam 作用下， 生成 3-(2-bromo-4-methylphenyl)propanoic acid
  参考文献：
  名称：

  Munavalli,S.; Ourisson,G., Bulletin de la Societe Chimique de France, 1964, p. 3103 - 3112

  摘要：

  DOI：

文献信息

• [EN] COMPOUNDS USEFUL FOR TREATING GASTROINTESTINAL TRACT DISORDERS<br/>[FR] COMPOSÉS UTILES POUR LE TRAITEMENT DE TROUBLES DU TRACTUS DIGESTIF
  申请人：ARDELYX INC

  公开号：WO2018129552A1

  公开（公告）日：2018-07-12

  The present disclosure is directed to compounds and methods for the treatment of disorders associated with fluid retention or salt overload, such as heart failure (in particular, congestive heart failure), chronic kidney disease, end-stage renal disease, liver disease, and peroxisome proliferator-activated receptor (PPAR) gamma agonist- induced fluid retention. The present disclosure is also directed to compounds and methods for the treatment of hypertension. The present disclosure is also directed to compounds and methods for the treatment of gastrointestinal tract disorders, including the treatment or reduction of pain associated with gastrointestinal tract disorders.

  本公开涉及化合物和治疗与液体潴留或盐过多有关的疾病的方法，例如心力衰竭（特别是充血性心力衰竭）、慢性肾病、晚期肾病、肝病和过氧化物酶体增殖物激活受体（PPAR）γ激动剂诱导的液体潴留。本公开还涉及化合物和治疗高血压的方法。本公开还涉及化合物和治疗胃肠道疾病的方法，包括治疗或减轻与胃肠道疾病相关的疼痛。
• Highly Diastereoselective Synthesis of Medium-Sized Carbocycle-Fused Piperidines via Sequential Hydride Shift Triggered Double C(sp³)–H Bond Functionalization
  作者：Miyabi Kataoka、Yuna Otawa、Natsuki Ido、Keiji Mori

  DOI：10.1021/acs.orglett.9b03498

  日期：2019.12.6

  diastereoselective synthesis of medium-sized carbocycle-fused piperidines via [1,n (n = 6, 7)]-[1,5]-sequential hydride shift triggered double C(sp3)–H bond functionalization. When cinnamylidene malonates having N,N-dibenzyl propylamine moiety were treated with 5 mol % of Yb(OTf)3, a [1,6]-[1,5]-sequential hydride shift/cyclization process proceeded to afford seven-membered carbocycle-fused piperidines with excellent

  在本文中，我们报告了通过[1，n（n = 6，7）]-[1,5]-顺序氢化物移位引发的双C（sp 3）-H键官能化的中等大小的碳环稠合哌啶的非对映选择性合成。用5 mol％的Yb（OTf）3处理具有N，N-N-二苄基丙胺部分的肉桂亚丙二酸酯时，进行[1,6]-[1,5]-顺序氢化物转移/环化过程，得到七元碳环极佳的非对映选择性的稠合哌啶。该顺序系统适用于通过前所未有的[1,7]-[1,5]-顺序氢化物转移/环化过程合成八元碳环稠合的哌啶。
• Construction of seven- and eight-membered carbocycles by Lewis acid catalyzed C(sp³)–H bond functionalization
  作者：Yuna Otawa、Keiji Mori

  DOI：10.1039/c9cc08074k

  日期：——

  We achieved a concise construction of seven- and eight-membered carbocycles via Lewis acid catalyzed C(sp3)–H bond functionalization. In these reactions, a quite rare [1,6 (or 7)]-hydride shift/cyclization process proceeded smoothly to afford seven- and eight-membered carbocycles with good chemical yields starting from substrates with high conformational freedom.

  我们通过路易斯酸催化的C（sp 3）-H键功能化实现了七元和八元碳环的简洁构建。在这些反应中，非常罕见的[1,6（或7）]氢化物转移/环化过程顺利进行，从具有高构象自由度的底物开始提供具有良好化学收率的七元和八元碳环。
• PIPERAZINYLPIPERIDINE DERIVATIVES AS CHEMOKINE RECEPTOR ANTAGONISTS
  申请人：Xue Chu-Biao

  公开号：US20120295912A1

  公开（公告）日：2012-11-22

  The present invention relates to compounds of Formula I: wherein variable substituents are defined herein, that modulate the activity of or bind to chemokine receptors such as CCR5. In some embodiments, the compounds of the invention are selective for CCR5. The compounds can be used, for example, to treat diseases associated with chemokine receptor expression or activity such as inflammatory diseases, immune diseases and viral infections.

  本发明涉及式I的化合物：其中变量取代基在此定义，可调节或结合于趋化因子受体如CCR5的活性。在某些实施例中，本发明的化合物对CCR5具有选择性。这些化合物可用于治疗与趋化因子受体表达或活性相关的疾病，如炎症性疾病、免疫性疾病和病毒感染。
• Compounds useful for treating gastrointestinal tract disorders
  申请人：Ardelyx, Inc.

  公开号：US11242337B2

  公开（公告）日：2022-02-08

  The present disclosure is directed to compounds and methods for the treatment of disorders associated with fluid retention or salt overload, such as heart failure (in particular, congestive heart failure), chronic kidney disease, end-stage renal disease, liver disease, and peroxisome proliferator-activated receptor (PPAR) gamma agonist-induced fluid retention. The present disclosure is also directed to compounds and methods for the treatment of hypertension. The present disclosure is also directed to compounds and methods for the treatment of gastrointestinal tract disorders, including the treatment or reduction of pain associated with gastrointestinal tract disorders.

  本公开内容涉及用于治疗与体液潴留或盐负荷过重相关的疾病的化合物和方法，如心力衰竭（尤其是充血性心力衰竭）、慢性肾病、终末期肾病、肝病和过氧化物酶体增殖激活受体（PPAR）γ激动剂诱导的体液潴留。本公开还涉及治疗高血压的化合物和方法。本公开还涉及治疗胃肠道疾病的化合物和方法，包括治疗或减轻与胃肠道疾病相关的疼痛。