4-溴-3-甲基-1H-吡唑-1-羧酸叔丁酯 | 1021919-24-3

• 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-溴-3-甲基-1H-吡唑-1-羧酸叔丁酯
• 英文名称: tert-butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate
• 英文别名: N-Boc-4-bromo-3-methyl-pyrazole；tert-butyl 4-bromo-3-methylpyrazole-1-carboxylate
• CAS: 1021919-24-3
• 化学式: C₉H₁₃BrN₂O₂
• 分子量: 261.118
• InChiKey: LRPOLTGTSAIHRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-BOC-4-Bromo-3-methylpyrazole
Synonyms: tert-Butyl 4-bromo-3-methyl-1H-pyrazole-1-carboxylate

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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: 1-BOC-4-Bromo-3-methylpyrazole
CAS number: 1021919-24-3

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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: C9H13BrN2O2
Molecular weight: 261.1

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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：

  4-溴-3-甲基-1H-吡唑-1-羧酸叔丁酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 32.0h， 生成 tert-butyl (S)-4-(6-fluoro-1-((1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl)carbamoyl)indolin-5-yl)-3-methyl-1H-pyrazole-1-carboxylate
  参考文献：
  名称：

  ROCK INHIBITOR AND PREPARATION METHOD THEREFOR AND USE THEREOF

  摘要：

  The compound represented by formula (I), and racemates, stereoisomers, tautomers, isotopic markers, nitrogen oxides, solvates, polymorphs, metabolites, esters, pharmaceutically acceptable salts, or prodrugs thereof have ROCK inhibitory activity. The compound represented by formula (1) has good safety, good metabolic stability, and a low risk of potential hepatotoxicity. Further, the compound represented by formula (I) has a simple preparation method and is easy to purify, and therefore has good application prospects.

  公开号：

  US20230050653A1
• 作为产物：
  描述：

  4-溴-3-甲基吡唑 、 二碳酸二叔丁酯 在 sodium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 4-溴-3-甲基-1H-吡唑-1-羧酸叔丁酯
  参考文献：
  名称：

  Compositions and Methods for Inhibition of TBL-1 Binding to Disease-Associated Molecules

  摘要：

  调节与转导蛋白1（TBL1）活性相关的疾病和紊乱的组合物和方法，包括但不限于癌症、炎症和与骨骼相关的疾病。

  公开号：

  US20130123281A1

文献信息

• [EN] THIENOPYRIMIDINE AS CDC7 KINASE INHIBITORS<br/>[FR] THIÉNOPYRIMIDINES EN TANT QU'INHIBITEURS DE LA KINASE CDC7
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2010101302A1

  公开（公告）日：2010-09-10

  The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof, or a prodrug thereof, which is useful for the prophylaxis or treatment of cancer.

  本发明涉及一种由式(I)表示的化合物，其中每个符号如规范中定义，或其盐，或其前药，用于预防或治疗癌症。
• Substituted furo[2,3-B] pyridine derivatives as cannabinoid-1 receptor modulators
  申请人：Clements Matthew J.

  公开号：US20080269279A1

  公开（公告）日：2008-10-30

  Novel compounds of the structural formula (I) are antagonists and/or inverse agonists of the Cannabinoid-1 (CB1) receptor and are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. The compounds of the present invention are useful as centrally acting drugs in the treatment of psychosis, memory deficits, cognitive disorders, Alzheimer's disease, migraine, neuropathy, neuro-inflammatory disorders including multiple sclerosis and Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis, cerebral vascular accidents, and head trauma, anxiety disorders, stress, epilepsy, Parkinson's disease, movement disorders, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, the treatment of obesity or eating disorders, as well as the treatment of asthma, constipation, chronic intestinal pseudo-obstruction, cirrhosis of the liver, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), and the promotion of wakefulness.

  结构式（I）的新化合物是大麻素-1（CB1）受体的拮抗剂和/或逆向激动剂，并且在治疗、预防和抑制由CB1受体介导的疾病方面具有用途。本发明的化合物在治疗精神病、记忆缺陷、认知障碍、阿尔茨海默病、偏头痛、神经病、神经炎症性疾病（包括多发性硬化症和吉兰-巴雷综合征）、病毒性脑炎、脑血管意外和头部创伤的炎症后遗症、焦虑症、压力、癫痫、帕金森病、运动障碍和精神分裂症方面作为中枢作用药物具有用途。这些化合物还可用于治疗物质滥用障碍、肥胖或进食障碍的治疗，以及治疗哮喘、便秘、慢性肠道假性梗阻、肝硬化、非酒精性脂肪肝病（NAFLD）、非酒精性脂肪性肝炎（NASH）和促进清醒。
• Convenient synthesis of heteroaryl-linked benzimidazoles via microwave-assisted boronate ester formation
  作者：Tara R. Rheault、Kelly H. Donaldson、Mui Cheung

  DOI：10.1016/j.tetlet.2009.01.087

  日期：2009.4

  N-Substituted 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazoles were conveniently accessed via microwave-assisted synthesis. Subsequent Suzuki–Miyaura cross-coupling with heteroaryl halides proceeded to give a wide variety of heteroaryl-substituted benzimidazoles.

  通过微波辅助合成方便地获得N-取代的5-（4,4,5,5-四甲基-1,3,2-二氧杂硼硼烷-2-基）-1 H-苯并咪唑。随后，Suzuki-Miyaura与杂芳基卤化物进行交叉偶联，得到了各种各样的杂芳基取代的苯并咪唑。
• Compositions and Methods for Inhibition of TBL-1 Binding to Disease-Associated Molecules
  申请人：Vankayalapati Hariprasad M.

  公开号：US20130123281A1

  公开（公告）日：2013-05-16

  Compositions and methods which modulate diseases and disorders related to transducin β-like protein 1 (TBL1) activity, including but not limited to cancer, inflammation, and bone related diseases.

  调节与转导蛋白1（TBL1）活性相关的疾病和紊乱的组合物和方法，包括但不限于癌症、炎症和与骨骼相关的疾病。
• THIENOPYRIMIDINE AS CDC7 KINASE INHIBITORS
  申请人：Oguro Yuya

  公开号：US20120040981A1

  公开（公告）日：2012-02-16

  The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof, or a prodrug thereof, which is useful for the prophylaxis or treatment of cancer.

  本发明涉及一种由式(I)所表示的化合物：其中每个符号如规范中定义，或其盐，或其前药，用于癌症的预防或治疗。