4-溴- 1 -叔丁基-1H -吡唑 | 70951-85-8

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 4-溴- 1 -叔丁基-1H -吡唑
• 中文别名: 4-溴-1-叔丁基吡唑；4-溴-1-叔丁基-1H-吡唑；1-叔丁基-4-溴吡唑
• 英文名称: 4-bromo-1-(tert-butyl)-1H-pyrazole
• 英文别名: 4-bromo-1-tert-butylpyrazole；4-bromo-1-tert-butyl-1H-pyrazole
• CAS: 70951-85-8
• 化学式: C₇H₁₁BrN₂
• 分子量: 203.082
• InChiKey: KLLXOOSSATXFFY-UHFFFAOYSA-N

物化性质

• 沸点：
  229.8±13.0℃ (760 Torr)
• 密度：
  1.37±0.1 g/cm3 (20 ºC 760 Torr)
• 闪点：
  92.8±19.8℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-1-t-butylpyrazole
Synonyms: 4-bromo-1-tert-butyl-1H-pyrazole

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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: 4-Bromo-1-t-butylpyrazole
CAS number: 70951-85-8

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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: C7H11BrN2
Molecular weight: 203.1

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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- 1 -叔丁基-1H -吡唑 在 四(三苯基膦)钯 、 正丁基锂 、 caesium carbonate 、 三氟乙酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 为溶剂， 反应 2.63h， 生成 7-[1-(1,1-dimethylethyl)-1H-pyrazol-4-yl]-N-{[(3S)-3-fluoro-3-piperidinyl]methyl}-1,6-naphthyridin-5-amine
  参考文献：
  名称：

  7-(lH-PYRAZOL-4-YL)-1,6-NAPHTHYRIDINE COMPOUNDS AS SYK INHIBITORS

  摘要：

  本发明涉及化合物的结构式(I)：或其盐；该化合物是脾酪氨酸激酶（Syk）的抑制剂，因此可能用于治疗由于肥大细胞和/或嗜碱性粒细胞、巨噬细胞和B细胞不适当激活引起的疾病，以及相关的炎症反应和组织损伤，例如炎症性疾病和/或过敏性疾病，以及癌症治疗，特别是血液恶性肿瘤、慢性自发性荨麻疹和自身免疫疾病。

  公开号：

  US20130040984A1
• 作为产物：
  描述：

  1-叔丁基吡唑 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以34 g的产率得到4-溴- 1 -叔丁基-1H -吡唑
  参考文献：
  名称：

  [EN] PYRAZOLYL-SUBSTITUTED HETEROARYLS AND THEIR USE AS MEDICAMENTS
  [FR] HÉTÉROARYLES À SUBSTITUTION PYRAZOLYLE ET LEUR UTILISATION EN TANT QUE MÉDICAMENTS

  摘要：

  该发明涉及新的取代杂环芳基化合物，其化学式为1或1'，其中A为N或CH，R2选自-C1-3-烷基，-C1-3-卤代烷基，F，Br，Cl，Y选自-O-或-CH2-，R3如权利要求1所定义，以及其药用盐，以及这些化合物用于治疗哮喘、慢性阻塞性肺病、过敏性鼻炎、过敏性皮炎、红斑狼疮、红斑狼疮性肾炎和类风湿性关节炎等疾病。

  公开号：

  WO2017042100A1

文献信息

• [EN] 5-AZAINDAZOLE COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS 5-AZAINDAZOLE ET MÉTHODES D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014001377A1

  公开（公告）日：2014-01-03

  5-Azaindazole compounds of Formula (I), including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula (I) for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式（I）的5-氮杂吲唑化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式（I）化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• [EN] HETEROCYCLIC COMPOUNDS AS INHIBITORS OF MONOACYLGLYCEROL LIPASE (MAGL)<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE LA MONOACYLGLYCÉROL LIPASE (MAGL)
  申请人：HOFFMANN LA ROCHE

  公开号：WO2020207941A1

  公开（公告）日：2020-10-15

  The application relates to heterocyclic compounds of the general formula (I), compositions comprising such compounds, a process for preparing these compounds and their medical use. The compounds act as monoacylglycerol lipase (MAGL) inhibitors and are useful in the treatment of neuroinflammation, neurodegenerative diseases, pain, cancer or mental disorders.

  该申请涉及一类通式为(I)的杂环化合物，包含这些化合物的组合物，这些化合物的制备方法以及它们的医疗用途。这些化合物作为单酰基甘油脂肪酶（MAGL）抑制剂，可用于治疗神经炎症、神经退行性疾病、疼痛、癌症或精神障碍。
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：SENOMYX, INC.

  公开号：US20150376136A1

  公开（公告）日：2015-12-31

  The present invention includes compounds useful as modulators of TRPM8, such as compounds of Formulae (Ia), (Ib) and (Ic), and the subgenus and species thereof; personal products containing those compounds; and the use of those compounds and the personal products, particularly the use of increasing or inducing chemesthetic sensations, such as cooling or cold sensations.

  本发明包括作为TRPM8调节剂有用的化合物，例如式(Ia)、(Ib)和(Ic)的化合物，以及其亚属和种类；含有这些化合物的个人产品；以及利用这些化合物和个人产品，特别是利用增加或诱导化学感觉，如凉爽或冷感觉。
• Syk 억제제
  申请人：GILEAD SCIENCES, INC. 길리애드 사이언시즈, 인코포레이티드(519990290219)

  公开号：KR20160037198A

  公开（公告）日：2016-04-05

  본 개시내용은 Syk 억제제인 화합물, 및 암 및 염증성 상태를 비롯한 다양한 질환 상태의 치료에서의 그의 용도에 관한 것이다. 특정한 실시양태에서, 화합물의 구조는 하기 화학식 I로 주어진다. 003c#화학식 I003e# 상기 식에서, X, X, X, R, R, R, R, 및 Y는 본원에 기재된 바와 같다. 본 개시내용은 화학식 I의 화합물 또는 그의 제약상 허용되는 염을 포함하는 제약 조성물, 및 Syk에 의해 매개되는 상태를 치료하기 위해 이들 화합물 및 조성물을 사용하는 방법을 추가로 제공한다.

  This text appears to be a scientific or technical document discussing the therapeutic uses of a compound called Syk inhibitor in the treatment of various conditions including cancer and inflammatory diseases. It also mentions the chemical structure of the compound given by the chemical formula I. In the formula, X, X, X, R, R, R, R, and Y are as described in the specification. The document further provides methods for using these compounds and compositions containing compounds or salts thereof of the chemical formula I to treat conditions mediated by Syk.
• FARNESOID X RECEPTOR AGONISTS AND USES THEREOF
  申请人：Metacrine, Inc.

  公开号：US20200102308A1

  公开（公告）日：2020-04-02

  Described herein are compounds that are farnesoid X receptor agonists, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds in the treatment of conditions, diseases, or disorders associated with farnesoid X receptor activity.

  本文描述了一些是法尼索X受体激动剂的化合物，制备这些化合物的方法，包含这些化合物的药物组合物和药物，以及使用这些化合物治疗与法尼索X受体活性相关的疾病、疾病或紊乱的方法。