3-氨基-5-硝基苯基硼酸盐酸盐 | 389621-79-8

• 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-氨基-5-硝基苯基硼酸盐酸盐
• 中文别名: 3-氨基-5-硝基苯硼酸盐酸盐
• 英文名称: (3-amino-5-nitrophenyl)boronic acid hydrochloric acid
• 英文别名: 3-amino-5-nitrophenylboronic acid hydrochloride；(3-amino-5-nitrophenyl)boronic acid;hydron;chloride
• CAS: 389621-79-8
• 化学式: C₆H₇BN₂O₄*ClH
• 分子量: 218.405
• InChiKey: QRMMGONMBRVVKK-UHFFFAOYSA-N

物化性质

• 熔点：
  136-141
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  -4.85
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  114
• 氢给体数：
  3
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Amino-5-nitrophenylboronic acid, HCl
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-Amino-5-nitrophenylboronic acid, HCl
Ingredient name:
CAS number: 389621-79-8

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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: C6H8BClN2O4
Molecular weight: 218.4

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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, hydrogen chloride.

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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-氨基-5-硝基苯基硼酸盐酸盐 、 苯磺酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以77%的产率得到3-benzenesulfonamido-5-nitrophenylboronic acid
  参考文献：
  名称：

  [EN] INHIBITORS OF CORONAVIRUS PROTEASE AND METHODS OF USE THEREOF
  [FR] INHIBITEURS DE LA PROTEASE DE CORONAVIRUS ET PROCEDES DE LEUR UTILISATION

  摘要：

  公开号：

  WO2005041904A3

文献信息

• Inhibitors of coronavirus protease and methods of use thereof
  申请人：Freire Ernesto

  公开号：US20050267071A1

  公开（公告）日：2005-12-01

  This invention provides organic boron-containing compounds, compositions thereof, and methods of using such compounds and compositions for inhibiting coronavirus protease(s) and for treating infections.

  该发明提供了有机硼含有化合物、其组成物，以及使用这种化合物和组成物来抑制冠状病毒蛋白酶和治疗感染的方法。
• PRIMARY CARBOXAMIDES AS BTK INHIBITORS
  申请人：ABBVIE INC.

  公开号：US20150005279A1

  公开（公告）日：2015-01-01

  The invention provides compounds of Formula (I) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological and oncological conditions.

  本发明提供了公式(I)的化合物，其可以是药物可接受的盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此定义。该发明的化合物可用于治疗免疫和肿瘤病症。
• A supramolecular host for phosphatidylglycerol (PG) lipids with antibacterial activity
  作者：Elliot S. Williams、Hassan Gneid、Sarah R. Marshall、Mario J. González、Jorgi A. Mandelbaum、Nathalie Busschaert

  DOI：10.1039/d1ob02298a

  日期：——

  determined to assess antibacterial activity. The most potent compounds display an association constant with PG in liposomes of at least 5 × 103 M−1, function as antibacterial agents against Gram-positive bacteria (MIC = 12.5–25 μM), and show little hemolytic activity. Mode of action studies suggest that the boronic acids bind to the headgroup of the PG lipids, which leads to a change in membrane fluidity and

  脂质具有多种重要的生理功能，例如能量储存、提供疏水屏障和信号转导。尽管有过多的生物学作用，但脂质很少被认为是医学应用的潜在目标。在这里，我们报告了一组含有硼酸和尿素功能的中性小分子，以选择性地识别细菌脂质磷脂酰甘油 (PG)。使用1 H NMR 滴定法和基于脂质体的茜素红 S 测定法测定亲和力和选择性。测定最低抑菌浓度 (MIC) 以评估抗菌活性。最有效的化合物在脂质体中与 PG 的缔合常数至少为 5 × 10 3 M -1，可作为革兰氏阳性菌的抗菌剂（MIC = 12.5–25 μM），并且几乎没有溶血活性。作用模式研究表明，硼酸与 PG 脂质的头基结合，导致膜流动性发生变化，最终导致膜去极化和细胞死亡。
• [EN] PHENYLALANINE AMIDE DERIVATIVES USEFUL FOR TREATING INSULIN-RELATED DISEASES AND CONDITIONS<br/>[FR] DÉRIVÉS DE LA PHÉNYLALANINE-AMIDE UTILES POUR LE TRAITEMENT DE MALADIES ET ÉTATS LIÉS À L'INSULINE
  申请人：AMGEN INC

  公开号：WO2010093849A3

  公开（公告）日：2010-10-28