3-(2-羟基乙基磺酰氨基)苯硼酸 | 913835-57-1

• 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: 3-(2-羟基乙基磺酰氨基)苯硼酸
• 中文别名: N-(2-羟基乙基)-3-硼苯磺酰胺
• 英文名称: (3-(N-(2-hydroxyethyl)sulfamoyl)phenyl)boronic acid
• 英文别名: 3-[N-(2-Hydroxyethyl)sulphamoyl]benzeneboronic acid；[3-(2-hydroxyethylsulfamoyl)phenyl]boronic acid
• CAS: 913835-57-1
• 化学式: C₈H₁₂BNO₅S
• mdl: MFCD08436067
• 分子量: 245.064
• InChiKey: HSOUGLHWSPWPOM-UHFFFAOYSA-N

物化性质

• 熔点：
  228-230
• 沸点：
  528.9±60.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.22
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
N-(2-Hydroxyethyl) 3-boronobenzenesulfonamide
Product Name:
Synonyms: 3-N-(2-Hydroxyethylsulfamoyl)phenylboronic 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.
N-(2-Hydroxyethyl) 3-boronobenzenesulfonamide
Ingredient name:
CAS number: 913835-57-1

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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.
Storage: Store in closed vessels.

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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: C8H12BNO5S
Molecular weight: 245.1

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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, nitrogen oxides, sulfur 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：

  3-(2-羟基乙基磺酰氨基)苯硼酸 生成 3-(3-(2,4-difluorophenyl)-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(2-hydroxyethyl)benzenesulfonamide
  参考文献：
  名称：

  PHTHALAZINONE COMPOUNDS AND USE THEREOF

  摘要：

  本发明涉及：邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐；一种用于预防或治疗Sirt6相关疾病的药物组合物，包括邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐作为活性成分；以及一种治疗Sirt6相关疾病的方法，包括向需要的受试者施用邻苯二酮类化合物，或其消旋体、立体异构体或药学上可接受的盐。

  公开号：

  EP3978480A1

文献信息

• [EN] FUSED BICYCLIC COMPOUNDS AS INHIBITORS FOR PI3 KINASE<br/>[FR] COMPOSÉS BICYCLIQUES FUSIONNÉS UTILISÉS COMME INHIBITEURS DE LA PI3 KINASE
  申请人：MERCK SERONO SA

  公开号：WO2010100144A1

  公开（公告）日：2010-09-10

  The invention relates to compounds of formula (I) for the regulation of phosphoinositides 3-kinases activity and related diseases.

  该发明涉及用于调节磷脂酰肌醇3-激酶活性及相关疾病的化合物（I）的公式。
• [EN] BENZAZEPINE SULFONAMIDE COMPOUNDS<br/>[FR] COMPOSÉS SULFONAMIDE DE BENZAZÉPINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016096778A1

  公开（公告）日：2016-06-23

  This invention relates to novel benzazepine sulfonamide compounds of the formula (I), wherein R4 or R5 is -SO2-NR7R8 and R1 to R8 and Y are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are TLR agonists and may therefore be useful as medicaments for the treatment of diseases such as cancer, autoimmune diseases, inflammation, sepsis, allergy, asthma, graft rejection, graft-versus-host disease, immunodeficiencies, and infectious diseases.

  这项发明涉及公式（I）中的新型苯并哌啶磺酰胺化合物，其中R4或R5为-SO2-NR7R8，R1至R8和Y如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物是TLR激动剂，因此可能用作治疗癌症、自身免疫疾病、炎症、败血症、过敏、哮喘、移植排斥、移植物抗宿主病、免疫缺陷和传染病等疾病的药物。
• Phosphoinositide 3-kinase inhibitor compounds and methods of use
  申请人：Folkes Adrian

  公开号：US20080039459A1

  公开（公告）日：2008-02-14

  Compounds of Formulas Ia and Ib, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting lipid kinases including PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式Ia和Ib的化合物，包括立体异构体，几何异构体，互变异构体，溶剂化物，代谢物和其药学上可接受的盐，可用于抑制脂质激酶包括PI3K，并用于治疗由脂质激酶介导的癌症等疾病。公开了使用公式Ia和Ib的化合物用于哺乳动物细胞中的体外，体内和原位诊断，预防或治疗此类疾病或相关病理条件的方法。
• PHOSPHOINOSITIDE 3-KINASE INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Castanedo Georgette

  公开号：US20110105464A1

  公开（公告）日：2011-05-05

  Methods of using compounds of Formula Ia and Ib for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  本文披露了使用Ia和Ib化合物的方法，用于哺乳动物细胞中的体外、体内和原位诊断、预防或治疗相关病理状况。
• WO2008/23161
  申请人：——

  公开号：——

  公开（公告）日：——