4-氯-1H-吡唑-3-羧酸甲酯 | 1005584-90-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-氯-1H-吡唑-3-羧酸甲酯
• 英文名称: methyl 4-chloropyrazole-3-carboxylate
• 英文别名: 4-chloro-1H-pyrazole-3-carboxylic acid methyl ester；methyl 4-chloro-1H-pyrazole-3-carboxylate；methyl 4-chloro-1H-pyrazole-5-carboxylate
• CAS: 1005584-90-6
• 化学式: C₅H₅ClN₂O₂
• mdl: MFCD04969136
• 分子量: 160.56
• InChiKey: AQUQWWCPNUDMIX-UHFFFAOYSA-N

物化性质

• 沸点：
  290.2±20.0 °C(Predicted)
• 密度：
  1.448±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.85
• 重原子数：
  10.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  54.98
• 氢给体数：
  1.0
• 氢受体数：
  3.0

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  N-(叔丁氧羰基)-3-溴甲基吖丁啶 、 4-氯-1H-吡唑-3-羧酸甲酯 在 potassium carbonate 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 、 水 为溶剂， 反应 7.0h， 以59%的产率得到1-((1-(tert-butoxycarbonyl)azetidin-3-yl)methyl)-4-chloro-1H-pyrazole-5-carboxylic acid
  参考文献：
  名称：

  WO2021080015A5

  摘要：

  公开号：

  WO2021080015A5

文献信息

• [EN] NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITIONS AND METHODS<br/>[FR] NOUVEAUX COMPOSÉS HÉTÉROARYLIQUES ET HÉTÉROCYCLIQUES, COMPOSITIONS ET PROCÉDÉS
  申请人：HUTCHISON MEDIPHARMA LTD

  公开号：WO2016119707A1

  公开（公告）日：2016-08-04

  The invention relates to novel heteroaryl and heterocycle compounds of formula I and pharmaceutical compositions comprising them, uses and methods thereof for inhibiting the activity of PI3K and for treating inflammatory and autoimmune diseases and cancer.

  这项发明涉及公式I的新异芳基和杂环化合物，以及包括它们的药物组合物，用途和方法，用于抑制PI3K的活性，并用于治疗炎症性和自身免疫性疾病以及癌症。
• [EN] 1,4-OXAZEPINES AS BACE1 AND/OR BACE2 INHIBITORS<br/>[FR] 1,4-OXAZÉPINES UTILISABLES EN TANT QU'INHIBITEURS DE BACE1 ET/OU BACE2
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012126791A1

  公开（公告）日：2012-09-27

  The present invention relates to 1,4-Oxazepines of formula I having BACE1 and/or BACE2 inhibitory activity, their manufacture, pharmaceutical compositions containing them and their use as therapeutically active substances. The active compounds of the present invention are useful in the therapeutic and/or prophylactic treatment of e.g. Alzheimer's disease and type 2 diabetes.

  本发明涉及具有BACE1和/或BACE2抑制活性的式I的1,4-噁唑啉，它们的制备，含有它们的药物组合物以及它们作为治疗活性物质的用途。本发明的活性化合物在治疗和/或预防治疗例如阿尔茨海默病和2型糖尿病方面是有用的。
• SYK INHIBITORS
  申请人：Gilead Sciences, Inc.

  公开号：US20150038488A1

  公开（公告）日：2015-02-05

  The present disclosure relates to compounds that are Syk inhibitors and to their use in the treatment of various disease states, including cancer and inflammatory conditions. In particular embodiments, the structure of the compounds is given by Formula I wherein X 1 , X 2 , X 3 , R 2 , R 3 , R 4 , R 5 , and Y are as described herein. The present disclosure further provides pharmaceutical compositions that include a compound of Formula I, or pharmaceutically acceptable salts thereof, and methods of using these compounds and compositions to treat conditions mediated by Syk.

  本公开涉及的化合物是Syk抑制剂，并且适用于治疗各种疾病状态，包括癌症和炎症性疾病。在特定实施例中，化合物的结构由公式I给出，其中X1、X2、X3、R2、R3、R4、R5和Y如本文所述。本公开进一步提供了包括公式I的化合物或其药学上可接受的盐的制药组合物，以及使用这些化合物和组合物治疗Syk介导的疾病的方法。
• PROCESSES FOR THE PREPARATION OF PYRAZOLE DERIVATIVES USEFUL AS MODULATORS OF THE 5-HT2A SEROTONIN RECEPTOR
  申请人：Krishnan Ashwin M.

  公开号：US20150045372A1

  公开（公告）日：2015-02-12

  The present invention relates to processes for preparing pyrazole derivatives of Formula (I) and salts and pharmaceutical compositions of the salts thereof, useful as modulators of 5-HT 2A serotonin receptor activity. The present invention also relates to intermediates used in the processes, and their preparation. The present invention also relates to salts of compounds of Formula (I) and pharmaceutical compositions thereof.

  该发明涉及制备Formula (I)的吡唑衍生物及其盐和药物组合物的过程，这些衍生物和盐在调节5-HT2A血清素受体活性方面有用。该发明还涉及用于该过程的中间体及其制备。该发明还涉及Formula (I)化合物的盐及其药物组合物。
• Substituted pyrrolidines as SYK inhibitors
  申请人：Gilead Sciences, Inc.

  公开号：US09376441B2

  公开（公告）日：2016-06-28

  The present disclosure relates to compounds that are Syk inhibitors and to their use in the treatment of various disease states, including cancer and inflammatory conditions. In particular embodiments, the structure of the compounds is given by Formula I: wherein X1, X2, X3, R2, R3, R4, R5, and Y are as described herein. The present disclosure further provides pharmaceutical compositions that include a compound of Formula I, or pharmaceutically acceptable salts thereof, and methods of using these compounds and compositions to treat conditions mediated by Syk.

  本公开涉及的化合物是Syk抑制剂，用于治疗各种疾病状态，包括癌症和炎症疾病。在特定实施例中，化合物的结构由公式I给出：其中X1、X2、X3、R2、R3、R4、R5和Y如本文所述。本公开还提供了含有公式I的化合物或其药学上可接受的盐的药物组合物，以及使用这些化合物和组合物治疗由Syk介导的疾病状态的方法。