4-甲酰基-3-甲基苯硼酸 | 398151-59-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲酰基-3-甲基苯硼酸
• 英文名称: (4-formyl-3-methylphenyl)boronic acid
• CAS: 398151-59-2
• 化学式: C₈H₉BO₃
• mdl: MFCD10566601
• 分子量: 163.969
• InChiKey: SSVPHQYUDZPVQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.78
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Formyl-3-methylphenylboronic acid
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: 4-Formyl-3-methylphenylboronic acid
CAS number: 398151-59-2

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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: C8H9BO3
Molecular weight: 164.0

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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.

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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-甲酰基-3-甲基苯硼酸 在 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 水 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 32.5h， 生成 tert-butyl (1-(4-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-methylbenzyl)piperidin-4-yl)carbamate
  参考文献：
  名称：

  WO2020150385A5

  摘要：

  公开号：

  WO2020150385A5

文献信息

• Arylpyrrolopyridine derived compounds as LRRK2 inhibitors
  申请人：H. Lundbeck A/S

  公开号：US20140315901A1

  公开（公告）日：2014-10-23

  The present invention is directed to arylpyrrolopyridine derivatives of formula (A) The compounds are considered useful for the treatment of diseases associated with LRRK2 such as Lewy body dementia, Parkinson's disease or cancer.

  本发明涉及式(A)的芳基吡咯吡啶衍生物。这些化合物被认为对与LRRK2相关的疾病如Lewy体痴呆、帕金森病或癌症的治疗有用。
• [EN] ARYLPYRROLOPYRIDINE DERIVED COMPOUNDS AS LRRK2 INHIBITORS<br/>[FR] COMPOSÉS DÉRIVÉS D'ARYLPYRROLOPYRIDINE EN TANT QU'INHIBITEURS DE LRRK2
  申请人：LUNDBECK & CO AS H

  公开号：WO2014170248A1

  公开（公告）日：2014-10-23

  The present invention is directed to arylpyrrolopyridine derivatives of formula (A) (A). The compounds are considered useful for the treatment of diseases associated with LRRK2 such as Lewy body dementia, Parkinson's disease cancer.

  本发明涉及式（A）的芳基吡咯吡啶衍生物。这些化合物被认为对治疗与LRRK2相关的疾病，如Lewy体痴呆、帕金森病和癌症，具有用处。
• Biaromatic compound activators of PPARy-type receptors
  申请人：GALDERMA RESEARCH & DEVELOPMENT S.N.C.

  公开号：US20040039038A1

  公开（公告）日：2004-02-26

  The invention relates to novel biaromatic compounds which correspond to the general formula (I) below: 1 and also to the method for preparing them and their use in pharmaceutical compositions intended for use in human or veterinary medicine (in dermatology, and also in the field of cardiovascular diseases, immune diseases and/or diseases associated with lipid metabolism), or alternatively in cosmetic compositions.

  本发明涉及新型双芳香族化合物，其符合以下通式（I）：1并且涉及其制备方法及其在制备用于人类或兽医药物（在皮肤科领域，以及心血管疾病，免疫疾病和/或与脂质代谢相关的疾病领域）或者化妆品组合物中的使用。
• Biaromatic compound activators of PPARγ-type receptors
  申请人：Bernardon Jean-Michael

  公开号：US06927228B2

  公开（公告）日：2005-08-09

  The invention relates to novel biaromatic compounds which correspond to the general formula (I) below: and also to the method for preparing them and their use in pharmaceutical compositions intended for use in human or veterinary medicine (in dermatology, and also in the field of cardiovascular diseases, immune diseases and/or diseases associated with lipid metabolism), or alternatively in cosmetic compositions.

  本发明涉及一种新型的双芳基化合物，其符合以下通式（I）：还涉及制备它们的方法以及它们在制药组合物中的使用，该组合物用于人类或兽医学（在皮肤病学，心血管疾病领域，免疫疾病和/或与脂质代谢相关的疾病），或者用于化妆品组合物。
• CARBAZOLE AND CARBOLINE KINASE INHIBITORS
  申请人：Purandare Ashok Vinayak

  公开号：US20120058988A1

  公开（公告）日：2012-03-08

  The present invention provides compounds of Formula (I) and pharmaceutically acceptable salts thereof The Formula (I) compounds inhibit tyrosine kinase activity of Jak2, thereby making them useful as antiproliferative agents for the treatment of cancer and other diseases.

  本发明提供了公式（I）的化合物及其药学上可接受的盐。公式（I）的化合物抑制Jak2的酪氨酸激酶活性，因此它们可用作抗增殖剂，用于治疗癌症和其他疾病。