4-(环己基甲酰氨)苯基硼酸 | 762262-07-7

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 环羧酸
• 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-(环己基甲酰氨)苯基硼酸
• 中文别名: 4-(环己基氨基羰基)苯硼酸；4-(环己基氨基甲酰)苯基硼酸
• 英文名称: 4-(cyclohexylaminocarbonyl)phenylboronic acid
• 英文别名: [4-(cyclohexylcarbamoyl)phenyl]boronic acid
• CAS: 762262-07-7
• 化学式: C₁₃H₁₈BNO₃
• mdl: MFCD03411956
• 分子量: 247.102
• InChiKey: OBTMUEHMFSJFFR-UHFFFAOYSA-N

物化性质

• 熔点：
  174-178°C
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.12
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 安全说明：
  S26,S36/37/39

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(Cyclohexylaminocarbonyl)phenylboronic acid
Product Name:
Synonyms: N-Cyclohexyl 4-boronobenzamide

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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-(Cyclohexylaminocarbonyl)phenylboronic acid
Ingredient name:
CAS number: 762262-07-7

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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: C13H18BNO3
Molecular weight: 247.1

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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.

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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-(环己基甲酰氨)苯基硼酸 、 2-(2-氯吡啶-4-基)-1,5,6,7-四氢-4H-吡咯并[3,2-c]吡啶-4-酮 在 四(三苯基膦)钯 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 Pyrrolopyridine, 34
  参考文献：
  名称：

  Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2)

  摘要：

  A new class of potent kinase inhibitors selective for mitogen-activated protein kinase-activated protein kinase 2 (MAPKAP-K2 or MK-2) for the treatment of rheumatoid arthritis has been prepared and evaluated. These inhibitors have IC50 values as low as 10 nM against the target and have good selectivity profiles against a number of kinases including CDK2, ERK, JNK, and p38. These MK-2 inhibitors have been shown to suppress TNF alpha production in U397 cells and to be efficacious in an acute inflammation model. The structure-activity relationships of this series, the selectivity for MK-2 and their activity in both in vitro and in vivo models are discussed. The observed selectivity is discussed with the aid of an MK-2/inhibitor crystal structure.

  DOI：

  10.1021/jm0611004

文献信息

• [EN] CATECHOL O-METHYLTRANSFERASE ACTIVITY INHIBITING COMPOUNDS<br/>[FR] COMPOSÉS INHIBANT L'ACTIVITÉ DE LA CATÉCHOL O-MÉTHYLTRANSFÉRASE
  申请人：ORION CORP

  公开号：WO2013175053A1

  公开（公告）日：2013-11-28

  Compounds of formula (I), wherein R1 is as defined in the claims, exhibit COMT enzyme inhibiting activity and are thus useful as COMT inhibitors.

  式（I）中的化合物，其中R1如权利要求中定义的，具有COMT酶抑制活性，因此可用作COMT抑制剂。
• 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。
• Automated, Capsule-Based Suzuki–Miyaura Cross Couplings
  作者：Guillaume Coin、Tuo Jiang、Samuele Bordi、Paula L. Nichols、Jeffrey W. Bode、Benedikt M. Wanner

  DOI：10.1021/acs.orglett.3c01057

  日期：2024.4.12

  The development of an automated process for Suzuki–Miyaura cross couplings is described, in which the complete reaction, workup, and product isolation are effected automatically with no user involvement, aside from loading of the starting materials and reaction capsule. This practical and simple method was successfully demonstrated to provide the desired biaryl products using a range of aryl bromides

  描述了铃木-宫浦交叉联轴器自动化流程的开发，其中除了加载起始材料和反应胶囊外，整个反应、后处理和产物分离均自动进行，无需用户参与。这种实用且简单的方法已成功证明可以使用一系列芳基溴和硼酸提供所需的联芳基产物，并且对于生物活性分子中芳基卤化物的后期官能化也有效。