4-乙氧基-3-甲氧基苯基硼酸频那醇酯 | 811841-45-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 中文名称: 4-乙氧基-3-甲氧基苯基硼酸频那醇酯
• 中文别名: 2-甲氧基-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)乙酸苯酯
• 英文名称: 4-acetoxy-3-methoxyphenylboronic acid pinacol ester
• 英文别名: 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate；[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] acetate
• CAS: 811841-45-9
• 化学式: C₁₅H₂₁BO₅
• mdl: MFCD03789257
• 分子量: 292.14
• InChiKey: SQWMSVLBTLTANH-UHFFFAOYSA-N

物化性质

• 熔点：
  132-136 °C(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.533
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Acetoxy-3-methoxyphenylboronic acid, pinacol ester
Synonyms: 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

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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-Acetoxy-3-methoxyphenylboronic acid, pinacol ester
CAS number: 811841-45-9

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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: C15H21BO5
Molecular weight: 292.1

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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.

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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：

  6-氯-2-甲基咪唑并[1,2-b]吡嗪 、 4-乙氧基-3-甲氧基苯基硼酸频那醇酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium carbonate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 0.75h， 生成 2-methoxy-4-(2-methyl-imidazo[1,2-b]pyridazin-6-yl)-phenol
  参考文献：
  名称：

  WO2008/138834

  摘要：

  公开号：

文献信息

• [EN] NOVEL GAK MODULATORS<br/>[FR] NOUVEAUX MODULATEURS DE LA GAK
  申请人：UNIV LEUVEN KATH

  公开号：WO2015001076A1

  公开（公告）日：2015-01-08

  The present invention relates to a class of novel isothiazolo[4,3-b]pyridine derivatives and a method for their preparation, as well as to pharmaceutical compositions comprising one or more of said isothiazolo[4,3-b]pyridine derivatives and one or more pharmaceutically acceptable excipients. The present invention further relates to the use of said novel isothiazolo[4,3-b]pyridine derivatives as biologically active ingredients, more specifically as medicaments for the treatment of disorders and pathologic conditions such as, but not limited to, cell-proliferative and neurodegenerative diseases.

  本发明涉及一类新型的异噻唑并[4,3-b]吡啶衍生物及其制备方法，以及包含一种或多种所述异噻唑并[4,3-b]吡啶衍生物和一种或多种药学上可接受的赋形剂的药物组合物。本发明还涉及所述新型异噻唑并[4,3-b]吡啶衍生物作为生物活性成分的用途，更具体地，作为用于治疗诸如但不限于细胞增殖性和神经退行性疾病等障碍和病理状况的药物。
• NOVEL GAK MODULATORS
  申请人：KATHOLIEKE UNIVERSITEIT LEUVEN

  公开号：US20160122364A1

  公开（公告）日：2016-05-05

  The present invention relates to a class of novel isothiazolo[4,3-b]pyridine derivatives and a method for their preparation, as well as to pharmaceutical compositions comprising one or more of said isothiazolo[4,3-b]pyridine derivatives and one or more pharmaceutically acceptable excipients. The present invention further relates to the use of said novel isothiazolo[4,3-b]pyridine derivatives as biologically active ingredients, more specifically as medicaments for the treatment of disorders and pathologic conditions such as, but not limited to, cell-proliferative and neurodegenerative diseases.

  本发明涉及一类新型异噻唑并[4,3-b]吡啶衍生物及其制备方法，以及包含一种或多种所述异噻唑并[4,3-b]吡啶衍生物和一种或多种药学上可接受的辅料的制药组合物。本发明还涉及使用所述新型异噻唑并[4,3-b]吡啶衍生物作为生物活性成分，更具体地作为治疗细胞增殖和神经退行性疾病等疾病和病理情况的药物。
• Selective Inhibitors of Cyclin G Associated Kinase (GAK) as Anti-Hepatitis C Agents
  作者：Sona Kovackova、Lei Chang、Elena Bekerman、Gregory Neveu、Rina Barouch-Bentov、Apirat Chaikuad、Christina Heroven、Michal Šála、Steven De Jonghe、Stefan Knapp、Shirit Einav、Piet Herdewijn

  DOI：10.1021/jm501759m

  日期：2015.4.23

  Cyclin G associated kinase (GAK) emerged as a promising drug target for the treatment of viral infections. However, no potent and selective GAK inhibitors have been reported in the literature to date. This paper describes the discovery of isothiazolo[5,4-b]pyridines as selective GAK inhibitors, with the most potent congeners displaying low nanomolar binding affinity for GAK. Cocrystallization experiments revealed that these compounds behaved as classic type I ATP-competitive kinase inhibitors. In addition, we have demonstrated that these compounds exhibit a potent activity against hepatitis C virus (HCV) by inhibiting two temporally distinct steps in the HCV life cycle (i.e., viral entry and assembly). Hence, these GAK inhibitors represent chemical probes to study GAK function in different disease areas where GAK has been implicated (including viral infection, cancer, and Parkinsons disease).
• WO2008/138834
  申请人：——

  公开号：——

  公开（公告）日：——