4-(乙基(甲基)氨甲酰基)苯基硼酸 | 871333-04-9

• 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-(乙基(甲基)氨甲酰基)苯基硼酸
• 中文别名: 4-(N-乙基-n-甲基氨基羰基)苯硼酸；4-[乙基(甲基氨甲酰基)]苯硼酸
• 英文名称: 4-(ethyl(methyl)carbamoyl)phenylboronic acid
• 英文别名: (4-(Ethyl(methyl)carbamoyl)phenyl)boronic acid；[4-[ethyl(methyl)carbamoyl]phenyl]boronic acid
• CAS: 871333-04-9
• 化学式: C₁₀H₁₄BNO₃
• mdl: MFCD08056368
• 分子量: 207.037
• InChiKey: AWXVNEUNYSIXAD-UHFFFAOYSA-N

物化性质

• 熔点：
  257-259
• 沸点：
  414.7±47.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.13
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  60.8
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(Ethyl(methyl)carbamoyl)phenylboronic acid
Product Name:
Synonyms: 4-(N-Ethyl-N-methylaminocarbonyl)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.
4-(Ethyl(methyl)carbamoyl)phenylboronic acid
Ingredient name:
CAS number: 871333-04-9

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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: C10H14BNO3
Molecular weight: 207.0

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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, 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-(乙基(甲基)氨甲酰基)苯基硼酸 、 (2R,3R)-3-(5-溴-2-噻吩基)-3-(3-氟苯基)-2-甲基-N-(1,3,4-噻二唑-2-基)丙酰胺 在 四(三苯基膦)钯 potassium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 (2R,3R)-3-(5-(4-(ethyl(methyl)carbamoyl)phenyl)thiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
  参考文献：
  名称：

  WO2008/57859

  摘要：

  公开号：

文献信息

• [EN] FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF<br/>[FR] MODULATEURS HÉTÉROARYLE CONDENSÉS, DE L'ACTIVITÉ AP-1 ET/OU NF-?B DU RÉCEPTEUR DES GLUCOCORTICOÏDES ET LEUR UTILISATION
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2009100171A1

  公开（公告）日：2009-08-13

  Novel non-steroidal compounds are provided which are useful in treating diseases or disorders associated with modulation of the glucocorticoid receptor, AP-1, and/or NF-κB activity, including metabolic and inflammatory and immune diseases or disorders, having the structure of formula (I): an enantiomer, diastereomer, or taυtomer thereof, or a prodrug ester thereof, or a pharmaceutically-acceptable salt thereof, in which: Z is heterocyclo or heteroaryl; • A is a S- to 8- membered carbocyclic ring or a S- to 8-membered heterocyclic ring; B1 and B2 rings are pyridyl rings, wherein the B1 and B2 rings are each fused to the A ring and the B1 ring is optionally substituted by one to three groups which are the same or different and are independently selected from R1, R2, and R4, and the B2 ring is optionally substituted by one to three groups which are the same or different and are independently selected from R5, R7, and R3 J1, J2, and J3 are at each occurrence the same or different and are independently - A1QA2-; Q is a bond, O, S, S(O), or S(O)2; A1 and A2 are the same or different and are at each occurrence independently selected from a bond, C1-3 alkylene, substituted C1-3 alkylene, C2-4 alkenylene, and substituted C2-4 alkenylene, provided that A1 and A2 are chosen so that ring A is a 5- to 8-membered carbocyclic or heterocyclic ring; R1 to R11 are as defined herein....

  提供了一种新型的非类固醇化合物，可用于治疗与糖皮质激素受体、AP-1和/或NF-κB活性调节相关的疾病或紊乱，包括代谢性、炎症性和免疫性疾病或紊乱，其结构如下式（I）：其对映体、非对映体或互变异构体，或其前药酯，或其药用可接受盐，其中：Z是杂环或杂芳基；• A是S至8-成员碳环或S至8-成员杂环；B1和B2环是吡啶环，其中B1和B2环各与A环融合，B1环可选地由一个至三个基取代，所述基相同或不同，并且独立地从R1、R2和R4中选择，B2环可选地由一个至三个基取代，所述基相同或不同，并且独立地从R5、R7和R3中选择，J1、J2和J3在每次出现时相同或不同，并且独立地为-A1QA2-；Q是键，O，S，S（O）或S（O）2；A1和A2相同或不同，并且在每次出现时独立地从键，C1-3烷基，取代C1-3烷基，C2-4烯烃基和取代C2-4烯烃基中选择，前提是选择A1和A2以使环A为5-至8-成员碳环或杂环；R1至R11如此处所定义...
• [EN] CYCLOPENTATHIOPHENE MODULATORS OF THE GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KAPPA B ACTIVITY AND USE THEREOF<br/>[FR] MODULATEURS DE CYCLOPENTATHIOPÈNE DU RÉCEPTEUR GLUCOCORTICOÏDE, AP-1, ET/OU ACTIVITÉ NF-KAPPA B ET UTILISATION DE CEUX-CI
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2009158380A1

  公开（公告）日：2009-12-30

  A compound of Formula( I ) and enantiomers, diastereomers and pharmaceutically-acceptable salts thereof, wherein R1, R2, R3, R4, R5, R6, R7 and R8 are as defined herein. Also disclosed are pharmaceutical compositions and combinations containing compounds of Formula I and methods of treating diseases or disorders including metabolic and inflammatory or immune associated diseases or disorders.

  一种具有Formula（I）的化合物及其对映体、非对映体异构体和药用可接受的盐，其中R1、R2、R3、R4、R5、R6、R7和R8的定义如本文所述。还公开了含有Formula I化合物的药物组合物和药物组合物，以及治疗包括代谢性、炎症性或免疫相关疾病或疾病的方法。
• WO2008/57859
  申请人：——

  公开号：——

  公开（公告）日：——