5-溴-2,3-二甲基-2H-吲唑 | 878064-16-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 5-溴-2,3-二甲基-2H-吲唑
• 英文名称: 5-bromo-2,3-dimethyl-2H-indazole
• 英文别名: 5-bromo-2,3-dimethylindazole
• CAS: 878064-16-5
• 化学式: C₉H₉BrN₂
• 分子量: 225.088
• InChiKey: USVKOVKNBREERF-UHFFFAOYSA-N

物化性质

• 沸点：
  338.9±22.0 °C(Predicted)
• 密度：
  1.53±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2,3-dimethyl-2h-indazole
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Bromo-2,3-dimethyl-2h-indazole
CAS number: 878064-16-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H9BrN2
Molecular weight: 225.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-溴-2,3-二甲基-2H-吲唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 potassium acetate 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 14.0h， 生成 4-(2,3-dimethyl-2H-indazol-5-yl)pyrimidin-2-amine
  参考文献：
  名称：

  N-(4-(3-isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)quinazolin-7-amine 的新发现抗血液系统恶性肿瘤的强效口服细胞周期蛋白依赖性激酶抑制剂

  摘要：

  血液系统恶性肿瘤 (HM) 始于造血组织或免疫系统细胞。细胞周期蛋白依赖性激酶 (CDK) 调节细胞周期进程，其中一些控制细胞转录。CDK 抑制可以触发细胞凋亡，并且在血液系统恶性肿瘤中可能特别有用。在此，我们描述了我们为发现作为 CDK 抑制剂的一系列新型喹唑啉衍生物所做的努力。密集的结构修饰导致化合物37d被鉴定为CDK 1、2、4、8 和 9 最活跃的抑制剂，同时平衡了针对 CDK 的效力和选择性。进一步的生物学研究表明，化合物37d可以通过激活 PARP 和 caspase 3 来阻止细胞周期并诱导细胞凋亡。更重要的是，化合物37d在多种 HM 小鼠异种移植模型中显示出良好的抗肿瘤功效，无明显毒性。这些结果表明 CDK 1、2、4、8 和 9 抑制剂可潜在用于治疗某些血液系统恶性肿瘤。

  DOI：

  10.1021/acs.jmedchem.1c00271
• 作为产物：
  描述：

  5-溴吲唑 在 sodium hydride 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.5h， 生成 5-溴-2,3-二甲基-2H-吲唑
  参考文献：
  名称：

  N-(4-(3-isopropyl-2-methyl-2H-indazol-5-yl)pyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)quinazolin-7-amine 的新发现抗血液系统恶性肿瘤的强效口服细胞周期蛋白依赖性激酶抑制剂

  摘要：

  血液系统恶性肿瘤 (HM) 始于造血组织或免疫系统细胞。细胞周期蛋白依赖性激酶 (CDK) 调节细胞周期进程，其中一些控制细胞转录。CDK 抑制可以触发细胞凋亡，并且在血液系统恶性肿瘤中可能特别有用。在此，我们描述了我们为发现作为 CDK 抑制剂的一系列新型喹唑啉衍生物所做的努力。密集的结构修饰导致化合物37d被鉴定为CDK 1、2、4、8 和 9 最活跃的抑制剂，同时平衡了针对 CDK 的效力和选择性。进一步的生物学研究表明，化合物37d可以通过激活 PARP 和 caspase 3 来阻止细胞周期并诱导细胞凋亡。更重要的是，化合物37d在多种 HM 小鼠异种移植模型中显示出良好的抗肿瘤功效，无明显毒性。这些结果表明 CDK 1、2、4、8 和 9 抑制剂可潜在用于治疗某些血液系统恶性肿瘤。

  DOI：

  10.1021/acs.jmedchem.1c00271

文献信息

• [EN] HETEROCYCLIC COMPOUND<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2015005489A1

  公开（公告）日：2015-01-15

  Provided is a compound having a melanin-concentrating hormone receptor antagonistic action and is useful as an agent for the prophylaxis or treatment of obesity and the like. A compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  提供的是一种具有黑色素浓缩激素受体拮抗作用的化合物，可用作预防或治疗肥胖等疾病的药物。该化合物由以下式（I）表示：其中每个符号如规范中定义，或其盐。
• [EN] GLUCOSYLCERAMIDE SYNTHASE INHIBITORS FOR THE TREATMENT OF DISEASES<br/>[FR] INHIBITEURS DE LA GLUCOSYLCÉRAMIDE SYNTHASE POUR LE TRAITEMENT DE MALADIES
  申请人：BIOMARIN PHARM INC

  公开号：WO2015042397A1

  公开（公告）日：2015-03-26

  Described herein are compounds of Formula I, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or conditions associated with the enzyme glucosylceramide synthase (GCS).

  本文描述了一种I式化合物，制备这种化合物的方法，含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与葡萄糖酰胺合成酶（GCS）相关的疾病或症状的方法。
• THERAPEUTIC COMPOUNDS
  申请人：Gilead Sciences, Inc.

  公开号：US20130281433A1

  公开（公告）日：2013-10-24

  Compounds disclosed herein including compounds of formula I′: and salts thereof are provided. Pharmaceutical compositions comprising compounds disclosed herein, processes for preparing compounds disclosed herein, intermediates useful for preparing compounds disclosed herein and therapeutic methods for treating an HIV infection using compounds disclosed herein are also provided.

  本文披露的化合物包括公式I′的化合物及其盐。还提供了包含本文披露的化合物的药物组合物、制备本文披露的化合物的方法、用于制备本文披露的化合物的中间体以及使用本文披露的化合物治疗HIV感染的治疗方法。
• Antifungal Triazole Derivatives
  申请人：Park Joon Seok

  公开号：US20080194661A1

  公开（公告）日：2008-08-14

  Disclosed herein are antifungal triazole derivatives or pharmaceutically acceptable salts thereof, a preparation method thereof, and a pharmaceutical composition comprising the same.

  本文揭示了抗真菌三唑衍生物或其药用盐，其制备方法，以及包含它们的药物组合物。
• HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150018373A1

  公开（公告）日：2015-01-15

  Provided is a compound having a melanin-concentrating hormone receptor antagonistic action and is useful as an agent for the prophylaxis or treatment of obesity and the like. A compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  提供一种具有黑色素浓缩激素受体拮抗作用的化合物，可用作预防或治疗肥胖等疾病的药物。该化合物的化学式如下（I）所示：其中每个符号如规范中所定义，或其盐。