4-(2-甲氧基乙基氨基酰基)苯硼酸频哪酯 | 1073353-60-2

• 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-(2-甲氧基乙基氨基酰基)苯硼酸频哪酯
• 中文别名: 4-(2-甲氧基乙基氨基酰基)苯硼酸频哪酯(含有数量不等的酸酐)
• 英文名称: N-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• CAS: 1073353-60-2
• 化学式: C₁₆H₂₄BNO₄
• mdl: MFCD09266188
• 分子量: 305.182
• InChiKey: XNDAIQVEKVZONM-UHFFFAOYSA-N

物化性质

• 熔点：
  73-76°C
• 沸点：
  451.3±30.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.562
• 拓扑面积：
  56.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 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-(2-Methoxyethylcarbamoyl)phenylboronic acid, pinacol ester
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-(2-Methoxyethylcarbamoyl)phenylboronic acid, pinacol ester
CAS number: 1073353-60-2

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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.
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: C16H24BNO4
Molecular weight: 305.2

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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：

  4-(2-甲氧基乙基氨基酰基)苯硼酸频哪酯 、 1-(1-(2-cyanopyrimidin-4-yl)cyclohexyl)-3-(4-iodophenyl)urea 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 caesium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以10%的产率得到4'-(3-(1-(2-cyanopyrimidin-4-yl)cyclohexyl)ureido)-N-(2-methoxyethyl)-[1,1'-biphenyl]-4-carboxamide
  参考文献：
  名称：

  2-CYANOPYRIMIDIN-4-YL CARBAMATE OR UREA DERIVATIVE OR SALT THEREOF, AND PHARMACEUTICAL COMPOSITION INCLUDING SAME

  摘要：

  本发明提供了一种2-氰基嘧啶-4-基氨基甲酸酯或脲衍生物或其药学上可接受的盐，以及其制备方法和包含其的药物组合物。2-氰基嘧啶-4-基氨基甲酸酯或脲衍生物或其药学上可接受的盐选择性地抑制卡特普辛K，因此可以用于预防或治疗骨质疏松症。

  公开号：

  EP3778576A1
• 作为产物：
  描述：

  2-甲氧基乙胺 、 4-羧基苯硼酸频那醇酯 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 以91 %的产率得到4-(2-甲氧基乙基氨基酰基)苯硼酸频哪酯
  参考文献：
  名称：

  PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER

  摘要：

  Provided according to some embodiments is a compound of Formula (I), or a pharmaceutically acceptable salt or prodrug thereof. Pharmaceutical compositions comprising the same and methods of use for treating cancer and inhibiting PRX3 are also provided.

  公开号：

  WO2024044744A2

文献信息

• 2-CYANOPYRIMIDIN-4-YL CARBAMATE OR UREA DERIVATIVE OR SALT THEREOF, AND PHARMACEUTICAL COMPOSITION INCLUDING SAME
  申请人：Hanlim Pharmaceutical Co., Ltd.

  公开号：EP3778576A1

  公开（公告）日：2021-02-17

  The present invention provides a 2-cyanopyrimidin-4-yl carbamate or urea derivative or pharmaceutically acceptable salt thereof, a process for the preparation thereof, and a pharmaceutical composition comprising the same. The 2-cyanopyrimidin-4-yl carbamate or urea derivative or pharmaceutically acceptable salt thereof selectively inhibits cathepsin K and therefore can be usefully applied for preventing or treating osteoporosis.

  本发明提供了一种2-氰基嘧啶-4-基氨基甲酸酯或脲衍生物或其药学上可接受的盐，以及其制备方法和包含其的药物组合物。2-氰基嘧啶-4-基氨基甲酸酯或脲衍生物或其药学上可接受的盐选择性地抑制卡特普辛K，因此可以用于预防或治疗骨质疏松症。
• PEROXIREDOXIN 3 INHIBITORS AND METHODS OF USE FOR TREATING CANCER
  申请人：[en]WAKE FOREST UNIVERSITY HEALTH SCIENCES

  公开号：WO2024044744A2

  公开（公告）日：2024-02-29

  Provided according to some embodiments is a compound of Formula (I), or a pharmaceutically acceptable salt or prodrug thereof. Pharmaceutical compositions comprising the same and methods of use for treating cancer and inhibiting PRX3 are also provided.