6-苄氧基-1-Boc-吲哚-2-硼酸 | 850568-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 6-苄氧基-1-Boc-吲哚-2-硼酸
• 中文别名: 6-苄氧基-1-BOC-吲哚-2-硼酸
• 英文名称: (6-(benzyloxy)-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid
• 英文别名: 6-Benzyloxy-1-BOC-indole-2-boronic acid；[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
• CAS: 850568-66-0
• 化学式: C₂₀H₂₂BNO₅
• 分子量: 367.209
• InChiKey: OGONSJPAZMVGTG-UHFFFAOYSA-N

物化性质

• 熔点：
  105-106
• 沸点：
  564.7±60.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  80.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
6-Benzyloxy-1-BOC-indole-2-boronic acid
Product Name:
Synonyms: 6-Benzyloxy-1-t-butoxycarbonylindol-2-ylboronic acid; 6-Benzyloxy-1-BOC-2-indoleboronic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
6-Benzyloxy-1-BOC-indole-2-boronic acid
Ingredient name:
CAS number: 850568-66-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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, under −20◦C.
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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C20H22BNO5
Molecular weight: 367.2

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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：

  6-苄氧基-1-Boc-吲哚-2-硼酸 在 10 mol% palladium on carbon 、 氢气 、 palladium diacetate 、 sodium carbonate 、 三苯基膦 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 tert-butyl (4-(4-amino-3-(6-hydroxy-1H-indol-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)butyl)carbamate
  参考文献：
  名称：

  [EN] RAPAMYCIN ANALOGS AS MTOR INHIBITORS
  [FR] ANALOGUES DE LA RAPAMYCINE UTILISÉS EN TANT QU'INHIBITEURS DE MTOR

  摘要：

  本公开涉及一般式（I）的雷帕霉素类似物。这些化合物是mTOR的抑制剂，因此对于治疗癌症、免疫介导性疾病和与年龄相关的疾病是有用的。

  公开号：

  WO2018204416A1

文献信息

• [EN] RAPAMYCIN ANALOGS AS MTOR INHIBITORS<br/>[FR] ANALOGUES DE LA RAPAMYCINE UTILISÉS EN TANT QU'INHIBITEURS DE MTOR
  申请人：REVOLUTION MEDICINES INC

  公开号：WO2018204416A1

  公开（公告）日：2018-11-08

  The present disclosure relates to rapamycin analogs of the general Formula (I). The compounds are inhibitors of mTOR and thus useful for the treatment of cancer, immune-mediated diseases and age related conditions.

  本公开涉及一般式（I）的雷帕霉素类似物。这些化合物是mTOR的抑制剂，因此对于治疗癌症、免疫介导性疾病和与年龄相关的疾病是有用的。
• Discovery and structure–activity relationship studies of indole derivatives as liver X receptor (LXR) agonists
  作者：Farid Bakir、Sunil Kher、Madhavi Pannala、Norma Wilson、Trang Nguyen、Ila Sircar、Kei Takedomi、Chiaki Fukushima、James Zapf、Kui Xu、Shao-Hui Zhang、Juping Liu、Lisa Morera、Lisa Schneider、Naoki Sakurai、Rick Jack、Jie-Fei Cheng

  DOI：10.1016/j.bmcl.2007.03.076

  日期：2007.6

  A structurally novel liver X receptor (LXR) agonist (1) was identified from internal compound collection utilizing the combination of structure-based virtual screening and high-throughput gene profiling. Compound 1 increased ABCA1 gene expression by eightfold and SREBP1c by threefold in differentiated THP-1 macrophage cell lines. Confirmation of its agonistic activity against LXR was obtained in the

  利用基于结构的虚拟筛选和高通量基因分析相结合的方法，从内部化合物收集中鉴定出一种结构新颖的肝X受体（LXR）激动剂（1）。在分化的THP-1巨噬细胞系中，化合物1使ABCA1基因表达增加了8倍，而SREBP1c增加了3倍。在辅助因子募集和报告基因反式激活测定中获得了其对LXR的激动活性的证实。描述了对化合物1的构效关系研究。
• WO2008/11521
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2019212991A5
  申请人：——

  公开号：WO2019212991A5

  公开（公告）日：2022-05-02
• WO2019212990A5
  申请人：——

  公开号：WO2019212990A5

  公开（公告）日：2022-05-02