4-(4-乙酰基哌嗪)苯硼酸频那醇酯 | 1218791-38-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 4-(4-乙酰基哌嗪)苯硼酸频那醇酯
• 中文别名: 4-(4-乙酰基哌嗪子基)苯基硼酸频哪醇酯
• 英文名称: 4-(4-Acetyl-1-piperazinyl)phenylboronic Acid Pinacol Ester
• 英文别名: 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]ethanone
• CAS: 1218791-38-8
• 化学式: C₁₈H₂₇BN₂O₃
• 分子量: 330.2
• InChiKey: VRZVSHHLWMAHAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.65
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  42
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 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-(4-Acetylpiperazino)phenylboronic acid, pinacol ester
Synonyms: 1-(4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazin-1-yl)ethanone

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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-(4-Acetylpiperazino)phenylboronic acid, pinacol ester
CAS number: 1218791-38-8

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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.
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: C18H27BN2O3
Molecular weight: 330.2

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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：

  5-溴-6-氯-1H-吲唑-3-羧酸 、 4-(4-乙酰基哌嗪)苯硼酸频那醇酯 、 potassium carbonate 、 盐酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 氩 、 Brine 、 magnesium sulfate 、 phase A 、 三氟乙酸 、 水 、 phase B 、 乙腈 作用下， 以 乙酸乙酯 、 1,4-二氧六环 为溶剂， 反应 1.21h， 以to afford the title compound (7.6 mg, 7% yield)的产率得到5-(4-(4-acetylpiperazin-1-yl)phenyl)-6-chloro-1H-indazole-3-carboxylic acid
  参考文献：
  名称：

  Indole and indazole compounds that activate AMPK

  摘要：

  本发明涉及公式（I）的吲哚和吲唑化合物，其激活5'腺苷酸单磷酸活化蛋白激酶（AMPK）。该发明还包括含有这些化合物的药物组合物以及通过激活AMPK治疗或预防疾病，病况或障碍的方法。

  公开号：

  US08889730B2
• 作为产物：
  描述：

  1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine hydrochloride 、 Dicaesio carbonate 、 乙酰氯 在 乙酸乙酯 、 碳酸氢钠 、 Brine 、 product 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 生成 4-(4-乙酰基哌嗪)苯硼酸频那醇酯
  参考文献：
  名称：

  SUBSTITUTED PYRIDOPYRAZINES AS NOVEL SYK INHIBITORS

  摘要：

  提供了公式（1）的吡啶吡嗪化合物，其制药组合物及其使用方法，其中R1、R2、R3、R4和m如规范中所定义。

  公开号：

  US20140121200A1

文献信息

• INDOLE AND INDAZOLE COMPOUNDS THAT ACTIVATE AMPK
  申请人：PFIZER INC.

  公开号：US20130267493A1

  公开（公告）日：2013-10-10

  The present invention relates to indole and indazole compounds of Formula (I) that activate 5′ adenosine monophosphate-activated protein kinase (AMPK). The invention also encompasses pharmaceutical compositions containing these compounds and methods for treating or preventing diseases, conditions, or disorders ameliorated by activation of AMPK.

  本发明涉及式（I）的吲哚和吲唑化合物，其激活5'-腺苷酸单磷酸激活蛋白激酶（AMPK）。该发明还包括含有这些化合物的药物组合物以及通过激活AMPK来治疗或预防由其改善的疾病，病况或障碍的方法。
• Indole and indazole compounds that activate AMPK
  申请人：Pfizer Inc.

  公开号：US08889730B2

  公开（公告）日：2014-11-18

  The present invention relates to indole and indazole compounds of Formula (I) that activate 5′ adenosine monophosphate-activated protein kinase (AMPK). The invention also encompasses pharmaceutical compositions containing these compounds and methods for treating or preventing diseases, conditions, or disorders ameliorated by activation of AMPK.

  本发明涉及公式（I）的吲哚和吲唑化合物，其激活5'腺苷酸单磷酸活化蛋白激酶（AMPK）。该发明还包括含有这些化合物的药物组合物以及通过激活AMPK治疗或预防疾病，病况或障碍的方法。
• SUBSTITUTED PYRIDOPYRAZINES AS NOVEL SYK INHIBITORS
  申请人：Su Wei-Guo

  公开号：US20140121200A1

  公开（公告）日：2014-05-01

  Provided are pyridopyrazine compounds of formula (1), pharmaceutical compositions thereof and methods of use therefore, wherein R 1 , R 2 , R 3 , R 4 and m are as defined in the specification.

  提供了公式（1）的吡啶吡嗪化合物，其制药组合物及其使用方法，其中R1、R2、R3、R4和m如规范中所定义。
• Indole and Indazole Compounds that Activate AMPK
  申请人：PFIZER INC.

  公开号：US20160016940A1

  公开（公告）日：2016-01-21

  The present invention relates to indole and indazole compounds of Formula (I) that activate 5′ adenosine monophosphate-activated protein kinase (AMPK). The invention also encompasses pharmaceutical compositions containing these compounds and methods for treating or preventing diseases, conditions, or disorders ameliorated by activation of AMPK.

  本发明涉及式（I）的吲哚和吲唑化合物，其激活5′腺苷酸单磷酸激活蛋白激酶（AMPK）。本发明还包括含有这些化合物的药物组合物以及治疗或预防通过激活AMPK改善的疾病、状况或障碍的方法。
• Substituted pyrido[3,4-b]pyrazines as Syk inhibitors
  申请人：Su Wei-Guo

  公开号：US09434726B2

  公开（公告）日：2016-09-06

  Provided are pyridopyrazine compounds of formula (I), pharmaceutical compositions thereof and methods of use therefore, wherein R1, R2, R3, R4 and m are as defined in the specification.

  提供了式（I）的吡啶吡嗪化合物，其制药组合物以及使用方法，其中R1、R2、R3、R4和m如规范所定义。