3-氨基-5-甲氧羰基苯基硼酸盐酸盐 | 380430-56-8

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 氨基酸盐
• 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-甲氧羰基苯基硼酸盐酸盐
• 中文别名: 3-胺基-5-甲酸甲酯苯硼酸；3-氨基-5-(甲氧基羰基)苯硼酸盐酸盐
• 英文名称: (3-amino-5-(methoxycarbonyl)phenyl)boronic acid
• 英文别名: 3-amino-5-(methoxycarbonyl)phenylboronic acid；(3-amino-5-methoxycarbonyl-phenyl) boronic acid；(3-amino-5-methoxycarbonylphenyl)boronic acid；3-amino-5-boronyl-benzoic acid methyl ester；3-amino-5-methoxycarbonylphenylboronic acid；methyl (3-amino-5-carboxylphenyl)boronate
• CAS: 380430-56-8
• 化学式: C₈H₁₀BNO₄
• mdl: MFCD02179467
• 分子量: 194.983
• InChiKey: KIMYGVGIHRLQGZ-UHFFFAOYSA-N

物化性质

• 熔点：
  220-226°C
• 沸点：
  458.9±55.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  92.8
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 危险性防范说明：
  P210,P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P370+P378,P403+P233,P403+P235,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Amino-5-methoxycarbonylphenylboronic acid, HCl
Product Name:
Synonyms: Methyl 3-Amino-5-boronobenzoate, HCl

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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-methoxycarbonylphenylboronic acid, HCl
Ingredient name:
CAS number: 380430-56-8

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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: C8H11BClNO4
Molecular weight: 231.4

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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-甲氧羰基苯基硼酸盐酸盐 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium phosphate monohydrate 、 lithium hydroxide monohydrate 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 54.0h， 生成 3'-(((tert-butoxycarbonyl)amino)methyl)-5-(3-methylbutanamido)-[1,1'-biphenyl]-3-carboxylic acid
  参考文献：
  名称：

  发现和设计第一个基于苄胺的配体与补体因子D的解锁构象结合

  摘要：

  补体因子D（S1家族的丝氨酸蛋白酶）和替代途径扩增环的关键组成部分，是治疗与先天免疫系统相关的几种流行和罕见疾病的有前途的靶标。先前报道的FD抑制剂已显示以其自抑制构象与FD活性位点结合，其特征是在Asp189和Arg218之间的S1口袋底部存在一个盐桥。我们在此报告了一组新的小分子FD配体，这些配体具有直接与Asp189的羧酸盐直接结合的基本S1结合部分，从而取代了Asp189-Arg218离子相互作用并显着改变了自抑制环的构象。

  DOI：

  10.1021/acsmedchemlett.8b00104
• 作为产物：
  描述：

  3-甲氧基羰基-5-硝基苯硼酸 在 palladium 10% on activated carbon 氢气 作用下， 以 乙醇 为溶剂， 反应 0.33h， 生成 3-氨基-5-甲氧羰基苯基硼酸盐酸盐
  参考文献：
  名称：

  Tetrazole-substituted aryl amide derivatives and uses thereof

  摘要：

  提供有以下结构的化合物：其中R1、R2、Ar1、Ar2和n的定义如本文所述。还提供了药物组合物、使用方法和制备所述化合物的方法。

  公开号：

  US20090093523A1

文献信息

• [EN] (2-((2-ALKOXY) -PHENYL) -CYCLOPENT-1-ENYL) AROMATIC CARBO AND HETEROCYCLIC ACID AND DERIVATIVES<br/>[FR] ACIDE (2-((2-ALCOXY) -PHENYL) -CYCLOPENT-1-ENYL) AROMATIQUE CARBOCYCLIQUE AND HETEROCYCLIQUE ET SES DERIVES
  申请人：GLAXO GROUP LTD

  公开号：WO2003084917A1

  公开（公告）日：2003-10-16

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: (I) wherein A, R1 , R2 , Rx , R8 , R9 and n are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  式(I)或其药学上可接受的衍生物的化合物：其中A、R1、R2、Rx、R8、R9和n如规范中所定义，一种制备这种化合物的方法，包括这种化合物的药物组合物以及这种化合物在医学上的用途。
• Compounds and Methods for Inhibiting the Interaction of BCL Proteins with Binding Partners
  申请人：CASTRO C. Alfredo

  公开号：US20080114167A1

  公开（公告）日：2008-05-15

  The invention relates to isoxazolidine containing compounds that bind to bcl proteins and inhibit Bcl function. The compounds may be used for treating and modulating disorders associated with hyperproliferation, such as cancer.

  该发明涉及含有结合到Bcl蛋白并抑制Bcl功能的异氧杂环丙氨酸化合物。这些化合物可用于治疗和调节与过度增殖相关的疾病，如癌症。
• [EN] NOVEL PYRIDINE DERIVATIVES AS JNK SPECIFIC INHIBITORS<br/>[FR] DERIVES DE PYRIDINE COMME INHIBITEURS SPECIFIQUES DE JNK
  申请人：ASTRAZENECA AB

  公开号：WO2005003123A1

  公开（公告）日：2005-01-13

  The present invention relates to new compounds of formula (I) wherein R is R3, R5, R6, COR5, COR6, CONHR3, CONHR5, CONHR6, CON(R6)2, COOR5, COOR6, SO2R5, SO2R6, OR3, OCOR3, COOR3, COR3, CONR3R4, NHCOR3, NR3R4, NHSO2R3, SO2R3, SO2NR3R4, SR3, CN, halogeno or NO2; R1 is aryl or heteroaryl each of which is optionally substituted with one or more of fluoro or chloro; R2 is R5, R6, COR5, COR6, CONHR5, CONHR6, CON(R6)2, COOR5, or COOR6; a process for their preparation and new intermediates used therein, pharmaceutical formulations containing said therapeutically active compounds and to the use of said active compounds in therapy.

  本发明涉及公式（I）的新化合物，其中R是R3、R5、R6、COR5、COR6、CONHR3、CONHR5、CONHR6、CON(R6)2、COOR5、COOR6、SO2R5、SO2R6、OR3、OCOR3、COOR3、COR3、CONR3R4、NHCOR3、NR3R4、NHSO2R3、SO2R3、SO2NR3R4、SR3、CN、卤素或NO2；R1是芳基或杂环芳基，每个都可以选择性地取代一个或多个氟或氯；R2是R5、R6、COR5、COR6、CONHR5、CONHR6、CON(R6)2、COOR5或COOR6；一种制备它们的方法和其中使用的新中间体，含有这些治疗活性化合物的药物配方，以及这些活性化合物在治疗中的使用。
• (2-((2-alkoxy)-phenyl)-cyclopent-1enyl) aromatic carbo and heterocyclic acid and derivatives
  申请人：Giblin Paul Gerard Martin

  公开号：US20050239802A1

  公开（公告）日：2005-10-27

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein A, R 1 , R 2 , R x , R 8 , R 9 and n are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  公式（I）的化合物或其药学上可接受的衍生物：其中A，R1，R2，Rx，R8，R9和n如规范中所定义，制备这种化合物的过程，包括这种化合物的制药组合物以及在医学中使用这种化合物的用途。
• Phenyl compounds
  申请人：Bit Antonio Rino

  公开号：US20060235057A1

  公开（公告）日：2006-10-19

  Compounds of formula (I) or derivatives thereof: wherein A, B, Z, R 1 , R 2a , R 2b , R x , R 8 , and R 9 are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  化合物公式(I)或其衍生物：其中A、B、Z、R1、R2a、R2b、Rx、R8和R9如规范中定义，制备这样的化合物的过程，包含这样的化合物的制药组合物以及在医学中使用这样的化合物的用途。