3-(N-以氨基羰基)苯硼酸 | 850567-21-4

• 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-(N-以氨基羰基)苯硼酸
• 中文别名: 3-(乙基氨甲酰基)苯硼酸；3-(N-乙基甲酰氨)苯基硼酸
• 英文名称: 3-(N-ethylaminocarbonyl)phenylboronic acid
• 英文别名: 3-(ethylcarbamoyl)phenylboronic acid；[3-(ethylcarbamoyl)phenyl]boronic acid
• CAS: 850567-21-4
• 化学式: C₉H₁₂BNO₃
• mdl: MFCD04115689
• 分子量: 193.01
• InChiKey: WMMRKCBSJZVRRG-UHFFFAOYSA-N

物化性质

• 熔点：
  106-116°C
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.88
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-(N-Ethylaminocarbonyl)phenylboronic acid
Product Name:
Synonyms:

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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.
3-(N-Ethylaminocarbonyl)phenylboronic acid
Ingredient name:
CAS number: 850567-21-4

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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: C9H12BNO3
Molecular weight: 193.0

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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-bromo-3,5-dicyano-1,2-phenylene diacetate 、 3-(N-以氨基羰基)苯硼酸 在 3,4,5-三氟苯硼酸 作用下， 反应 0.17h， 生成 2',6'-bicyano-N-ethyl-3',4'-dihydroxybiphenyl-3-carboxamide
  参考文献：
  名称：

  CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS

  摘要：

  式(I)的化合物，其中R1如权利要求所定义，表现出COMT酶抑制活性，因此可用作COMT抑制剂。还公开了治疗方法和制药剂量形式。

  公开号：

  US20150218124A1
• 作为产物：
  描述：

  N-乙基-3-碘苯甲酰胺 在 双二甲胺基乙基醚 、 异丙基氯化镁 、 硼酸三甲酯 作用下， 以 四氢呋喃 为溶剂， 以76%的产率得到3-(N-以氨基羰基)苯硼酸
  参考文献：
  名称：

  使用i-PrMgCl-双[2-（N，N-二甲基氨基）乙基]醚络合物对带有敏感官能团的芳族卤化物进行非低温I / Br-Mg交换。

  摘要：

  [反应：见正文]在环境温度下，在双[2-（N，N-二甲基氨基）乙基]醚存在下，对带有敏感羧酸酯和氰基的碘代和溴代芳烃与异丙基氯化镁进行选择性卤化物-镁交换，得到相应的格氏试剂。使新形成的反应性格氏试剂与亲电子试剂如硼酸三甲酯反应，以良好或优异的产率得到芳基硼酸。

  DOI：

  10.1021/ol052704p

文献信息

• Pyrido[3,2-E]Pyrazines, Process For Preparing The Same, And Their Use As Inhibitors Of Phosphodiesterase 10
  申请人：Malamas Michael S.

  公开号：US20090143361A1

  公开（公告）日：2009-06-04

  The invention relates to pyrido[3,2-e]pyrazines, to processes for preparing them, to pharmaceutical compositions which comprise these compounds and to the pharmaceutical use of these compounds, which are inhibitors of phosphodiesterase 10, as active compounds for treating central nervous system disorders, obesity, and metabolic disorders.

  本发明涉及吡啶并[3,2-e]吡嗪、其制备方法、包含这些化合物的制药组合物以及这些化合物的药物用途，它们是磷酸二酯酶10的抑制剂，作为治疗中枢神经系统疾病、肥胖症和代谢紊乱的活性化合物。
• Noncryogenic I/Br−Mg Exchange of Aromatic Halides Bearing Sensitive Functional Groups Using <i>i-</i>PrMgCl−Bis[2-(<i>N</i>,<i>N</i>-dimethylamino)ethyl] Ether Complexes
  作者：Xiao-jun Wang、Xiufeng Sun、Li Zhang、Yibo Xu、Dhileepkumar Krishnamurthy、Chris H. Senanayake

  DOI：10.1021/ol052704p

  日期：2006.1.1

  [reaction: see text] Iodo- and bromoaromatics bearing sensitive carboxylic ester and cyano groups underwent a selective halide-magnesium exchange with isopropylmagnesium chloride at ambient temperature in the presence of bis[2-(N,N-dimethylamino)ethyl] ether to afford the corresponding Grignard reagents. The newly formed reactive Grignard reagents were allowed to react with electrophiles such as trimethylborate

  [反应：见正文]在环境温度下，在双[2-（N，N-二甲基氨基）乙基]醚存在下，对带有敏感羧酸酯和氰基的碘代和溴代芳烃与异丙基氯化镁进行选择性卤化物-镁交换，得到相应的格氏试剂。使新形成的反应性格氏试剂与亲电子试剂如硼酸三甲酯反应，以良好或优异的产率得到芳基硼酸。
• CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS
  申请人：Orion Corporation

  公开号：US20150218124A1

  公开（公告）日：2015-08-06

  Compounds of formula (I), wherein R 1 is as defined in the claims, exhibit COMT enzyme inhibiting activity and are thus useful as COMT inhibitors. Methods of treatment and pharmaceutical dosage forms are also disclosed.

  式(I)的化合物，其中R1如权利要求所定义，表现出COMT酶抑制活性，因此可用作COMT抑制剂。还公开了治疗方法和制药剂量形式。