4-(2,5-二甲基苯基)丁酸 | 1453-50-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 4-(2,5-二甲基苯基)丁酸
• 英文名称: N-cyclopropylcyclopropanecarboxamide
• 英文别名: N-Cyclopropyl-cyclopropancarboxamid；N-Cyclopropyl-cyclopropancarbamid
• CAS: 1453-50-5
• 化学式: C₇H₁₁NO
• mdl: MFCD00182390
• 分子量: 125.17
• InChiKey: HCCHMKIFYLZSOQ-UHFFFAOYSA-N

物化性质

• 熔点：
  110-111 °C(Solv: cyclohexane (110-82-7))
• 沸点：
  299.8±7.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  4-(2,5-二甲基苯基)丁酸 在 盐酸 、 三氟甲烷磺酸甲酯 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 反应 11.5h， 生成 2-(4,5-dicyclopropyl-4H-1,2,4-triazol-3-yl)propan-2-amine
  参考文献：
  名称：

  用于治疗2型糖尿病的强力和口服活性人11β-羟基类固醇脱氢酶1型抑制剂的发现和生物学评估。

  摘要：

  我们合成并评估了新型的5- [2-（噻吩-2-基）丙-2-基] -4H-1,2,4-三唑衍生物，作为11β-羟基类固醇脱氢酶1型（11β-HSD1）抑制剂。噻吩环和1,2,4-三唑环上的取代基的优化产生了3,4-二环丙基-5- {2- [3-氟-3-（三氟甲基）噻吩-2-基]丙烷-2- yl} -4H-1,2,4-三唑单盐酸盐（9a），对人11β-HSD1具有强效和选择性抑制活性。化合物9a对人和小鼠肝微粒体也具有代谢稳定性。对糖尿病ob / ob小鼠口服9a降低了脂肪组织中的皮质酮水平，从而以剂量依赖的方式降低了血浆葡萄糖和胰岛素水平。

  DOI：

  10.1248/cpb.c19-00211
• 作为产物：
  描述：

  二环丙基甲酮肟 在 五氯化磷 作用下， 反应 3.0h， 以66%的产率得到4-(2,5-二甲基苯基)丁酸
  参考文献：
  名称：

  Synthesis of N-alkylimidazolium salts and their utility as solvents in the Beckmann rearrangement

  摘要：

  Six different room temperature ionic liquids (RTILs) based on N-methyl or N-isopropyl imidazolium cations with counteranions, such as BF4- PF6- and OTf have been synthesized by exchanging the counteranions of the corresponding N-methyl or N-isopropylimidazolium bromides using appropriate salts such as NH4BF4, KPF6, and AgOTf. Catalytic amounts of these ionic liquids (ILs) have been used as the reaction medium for the Beckmann rearrangement of oximes to amides in the presence of PCl5. A moderate to good conversion of oximes to amides in all the six ILs was observed. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.10.051

文献信息

• [EN] NOVEL CRYSTALLINE FORMS OF AN INHIBITOR OF 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1<br/>[FR] NOUVELLES FORMES CRISTALLINES D'UN INHIBITEUR DE LA 11-BETA-HYDROXYSTEROIDE DEHYDROGENASE DE TYPE 1
  申请人：MERCK & CO INC

  公开号：WO2005073200A1

  公开（公告）日：2005-08-11

  Novel crystalline salts of 3-[1-(4-chlorophenyl)-trans-3-fluorocyclobutyl]-4,5-dicyclopropyl-r-4H-1,2,4-triazole are potent inhibitors of 11β-hydroxysteroid dehydrogenase Type 1 and are useful for the treatment of conditions associated with Metabolic Syndrome as well as cognitive impairment. The invention also relates to pharmaceutical compositions containing these novel salts, processes to prepare these salts and their pharmaceutical compositions as well as uses thereof for the treatment of Type 2 diabetes, hyperglycemia, obesity, dyslipidemia, hypertension, and cognitive impairment.

  新型结晶盐3-[1-(4-氯苯基)-反-3-氟环丁基]-4,5-二环丙基-r-4H-1,2,4-三唑是11β-羟基类固醇脱氢酶类型1的有效抑制剂，可用于治疗代谢综合征相关疾病以及认知障碍。该发明还涉及含有这些新型盐的药物组合物，制备这些盐和其药物组合物的过程以及用于治疗2型糖尿病、高血糖、肥胖、血脂异常、高血压和认知障碍的用途。
• QUINOLYL-CONTAINING COMPOUND AND PHARMACEUTICAL COMPOSITION, AND USE THEREOF
  申请人：Primegene (Beijing) Co., Ltd.

  公开号：EP3950677A1

  公开（公告）日：2022-02-09

  Provided is a quinolyl-containing compound as shown in general formula (I) or (II) or a pharmaceutically acceptable salt, a solvate, an active metabolite, a polymorph, an isotopic label, or an isomer thereof, and further provided are a pharmaceutical composition comprising the compound and use of the compound and the pharmaceutical composition. The provided compound has a dual molecule function, can serve as multi -target inhibitors of novel tyrosine kinase/histone deacetylase, can simultaneously achieve the effect of two inhibitors, has excellent biological activity and pharmacokinetic properties, and has the application potential particularly in the field of treatment of tumors.

  提供的是通式(I)或(II)所示的含有喹诺啉基团的化合物，或其药用可接受盐、溶剂合物、活性代谢物、多形体、同位素标记或异构体，进一步提供了包含该化合物的药物组合物以及该化合物和药物组合物的用途。所提供的化合物具有双分子功能，可作为新型酪氨酸激酶/组蛋白去乙酰化酶的多靶点抑制剂，可以同时实现两种抑制剂的效果，具有优异的生物活性和药代动力学特性，并具有在肿瘤治疗领域特别的应用潜力。
• NOVEL HALOGEN-SUBSTITUTED COMPOUNDS
  申请人：BAYER CROPSCIENCE AKTIENGESELLSCHAFT

  公开号：US20160002208A1

  公开（公告）日：2016-01-07

  The invention relates inter alia to halogen-substituted compounds of the general formula (I) in which the radicals A 1 -A 4 , T, n, W, Q, R 1 and Z 1 -Z 3 have the meanings given in the description. Also described are processes for preparing the compounds of the formula (I). The compounds according to the invention are particularly suitable for controlling insects, arachnids and nematodes in agriculture and ectoparasites in veterinary medicine.

  该发明涉及一般式(I)的卤素取代化合物，其中基团A1-A4、T、n、W、Q、R1和Z1-Z3具有描述中给定的含义。还描述了制备一般式(I)化合物的方法。根据该发明的化合物特别适用于在农业中控制昆虫、蜘蛛和线虫以及在兽医学中控制外寄生虫。
• [EN] PESTICIDALLY ACTIVE PYRAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRAZOLE À ACTIVITÉ PESTICIDE
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2017140771A1

  公开（公告）日：2017-08-24

  Compounds of formula (I), as defined herein, to processes for preparing them, to pesticidal, in particular insecticidal, acaricidal, molluscicidal and nematicidal compositions comprising them and to methods of using them to combat and control pests such as insect, acarine, mollusc and nematode pests.

  本公式（I）化合物，如本文所定义，用于制备它们的过程，用于含有它们的杀虫剂，特别是杀虫剂、杀螨剂、杀螺剂和杀线虫剂组合物，以及使用它们来对抗和控制昆虫、螨类、软体动物和线虫等害虫的方法。
• PESTICIDALLY ACTIVE PYRAZOLE DERIVATIVES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：US20210009573A1

  公开（公告）日：2021-01-14

  Compounds of formula (I) as defined herein, to processes for preparing them, to pesticidal, in particular insecticidal, acaricidal, molluscicidal and nematicidal compositions comprising them and to methods of using them to combat and control pests such as insect, acarine, mollusc and nematode pests.

  本公式(I)定义的化合物，用于制备它们的方法，用于包含它们的杀虫剂、特别是杀虫剂、杀螨剂、杀蜗牛剂和杀线虫剂组合物，以及使用它们来对抗和控制昆虫、螨虫、软体动物和线虫等害虫的方法。

表征谱图