1-(3-甲基丁基)-1H-吡唑-4-硼酸 | 847818-58-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(3-甲基丁基)-1H-吡唑-4-硼酸
• 英文名称: 1-(3-methylbutyl)-1H-pyrazol-4-ylboronic acid
• 英文别名: 1-isoamylpyrazole-4-boronic acid；1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid；[1-(3-methylbutyl)pyrazol-4-yl]boronic acid
• CAS: 847818-58-0
• 化学式: C₈H₁₅BN₂O₂
• mdl: MFCD07781209
• 分子量: 182.03
• InChiKey: RFMLXEBQNNMUHX-UHFFFAOYSA-N

物化性质

• 沸点：
  342.1±34.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  58.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险类别码：
  R20/21/22
• 安全说明：
  S23,S36/37/39

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Isopentylpyrazole-4-boronic acid
Synonyms: 1-(3-Methylbutyl)-1H-pyrazole-4-boronic acid

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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-Isopentylpyrazole-4-boronic acid
CAS number: 847818-58-0

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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: C8H15BN2O2
Molecular weight: 182.0

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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.

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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：

  对溴碘苯 、 1-(3-甲基丁基)-1H-吡唑-4-硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 1.0h， 以82%的产率得到1-isoamyl-4-(4-bromophenyl)pyrazole
  参考文献：
  名称：

  INHIBITORS OF FATTY ACID AMIDE HYDROLASE

  摘要：

  本发明提供了由任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物及其药学上可接受的组合物所包含的范围，或其亚属所包含的范围。本发明还提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来治疗FAAH介导的疾病、紊乱或症状的方法。此外，本发明提供了通过向需要的患者投与任何公式（I）、（II）、（III）、（IV）、（V）或（VI）中的任何化合物或其组合物的治疗有效量来抑制FAAH的方法。

  公开号：

  US20150368278A1
• 作为产物：
  描述：

  4-溴-1-异戊基吡唑 在 正丁基锂 、 硼酸三甲酯 、 ammonium chloride 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.5h， 以41%的产率得到1-(3-甲基丁基)-1H-吡唑-4-硼酸
  参考文献：
  名称：

  1-烷基-1 H-吡唑-5-基和1烷基-1 H-吡唑-4-基硼酸频哪醇酯的合成

  摘要：

  从1 H-吡唑开始，合成并表征了多种1-烷基-1 H-吡唑-4-基和1-烷基-1 H-吡唑-5-基硼酸及其频哪醇酯。所述方法中的关键步骤是吡唑环的区域选择性锂化。合成的松果酸酯在长期保存下是稳定的，可以用作有机合成中的方便试剂。

  DOI：

  10.1002/jhet.5570410612

文献信息

• Pyridopyrazines and derivatives thereof as alk and c-Met inhibitors
  申请人：Dorsey D. Bruce

  公开号：US20080032972A1

  公开（公告）日：2008-02-07

  The present invention provides a compound of Formula I or a pharmaceutically acceptable salt form thereof, wherein A, L 1 , R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and X are as defined herein. The compounds of Formula I have ALK and/or c-Met inhibitory activity, and may be used to treat ALK- or c-Met-mediated disorders or conditions.

  本发明提供了化合物I的结构或其药学上可接受的盐形式，其中A、L1、R1、R2、R3、R4、R5、R6和X的定义如本文所述。化合物I具有ALK和/或c-Met抑制活性，并可用于治疗ALK或c-Met介导的疾病或病症。
• PYRIDOPYRAZINES AND DERIVATIVES THEREOF AS ALK AND c-MET INHIBITORS
  申请人：Dorsey Bruce D.

  公开号：US20100048576A1

  公开（公告）日：2010-02-25

  The present invention provides a compound of Formula I or a pharmaceutically acceptable salt form thereof, wherein A, L 1 , R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and X are as defined herein. The compounds of Formula I have ALK and/or c-Met inhibitory activity, and may be used to treat ALK- or c-Met-mediated disorders or conditions.

  本发明提供了I式化合物或其药学上可接受的盐形式，其中A、L1、R1、R2、R3、R4、R5、R6和X的定义如本文所述。I式化合物具有ALK和/或c-Met抑制活性，可用于治疗ALK或c-Met介导的疾病或病状。
• Pyridopyrazines and derivatives thereof as ALK and c-Met inhibitors
  申请人：Cephalon, Inc.

  公开号：US08080561B2

  公开（公告）日：2011-12-20

  The present invention provides a compound of Formula I or a pharmaceutically acceptable salt form thereof, wherein A, L1, R1, R2, R3, R4, R5, R6, and X are as defined herein. The compounds of Formula I have ALK and/or c-Met inhibitory activity, and may be used to treat ALK- or c-Met-mediated disorders or conditions.

  本发明提供了公式I的化合物或其药学上可接受的盐形式，其中A，L1，R1，R2，R3，R4，R5，R6和X的定义如本文所述。公式I的化合物具有ALK和/或c-Met抑制活性，并可用于治疗ALK或c-Met介导的疾病或病况。
• Pyridopyrazines and derivatives thereof as ALK and c-MET inhibitors
  申请人：Cephalon, Inc.

  公开号：US07919502B2

  公开（公告）日：2011-04-05

  The present invention provides a compound of Formula I or a pharmaceutically acceptable salt form thereof, wherein A, L1, R1, R2, R3, R4, R5, R6, and X are as defined herein. The compounds of Formula I have ALK and/or c-Met inhibitory activity, and may be used to treat ALK- or c-Met-mediated disorders or conditions.

  本发明提供了公式I的化合物或其药学上可接受的盐形式，其中A，L1，R1，R2，R3，R4，R5，R6和X的定义如本文所述。公式I的化合物具有ALK和/或c-Met抑制活性，并可用于治疗ALK或c-Met介导的疾病或病况。
• Inhibitors of fatty acid amide hydrolase
  申请人：Behnke Mark L.

  公开号：US08957049B2

  公开（公告）日：2015-02-17

  The present invention provides compounds, and pharmaceutically acceptable compositions thereof, encompassed by any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof. The present invention also provides methods for treating an FAAH mediated disease, disorder or condition by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof. Additionally, the present invention provides methods for inhibiting FAAH by administering a therapeutically effective amount of a compound or composition comprising a compound of any of formulae (I), (II), (III), (IV), (V), or (VI), or subgenera thereof, to a patient in need thereof.

  本发明提供由任何式(I)、(II)、(III)、(IV)、(V)或(VI)或其亚类所包含的化合物及其药学上可接受的组合物。本发明还提供通过向需要治疗FAAH介导的疾病、失调或状况的患者给予包含任何式(I)、(II)、(III)、(IV)、(V)或(VI)或其亚类的化合物或组合物的治疗有效量来治疗的方法。此外，本发明还提供通过向需要抑制FAAH的患者给予包含任何式(I)、(II)、(III)、(IV)、(V)或(VI)或其亚类的化合物或组合物的治疗有效量来抑制FAAH的方法。