[5-氯-2-(甲氧羰基)苯基]硼酸 | 957062-64-5

• 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: [5-氯-2-(甲氧羰基)苯基]硼酸
• 英文名称: 5-chloro-2-(methoxycarbonyl)phenylboronic acid
• 英文别名: (5-Chloro-2-(methoxycarbonyl)phenyl)boronic acid；(5-chloro-2-methoxycarbonylphenyl)boronic acid
• CAS: 957062-64-5
• 化学式: C₈H₈BClO₄
• mdl: MFCD09878336
• 分子量: 214.413
• InChiKey: JHPMDNPILTXCFY-UHFFFAOYSA-N

物化性质

• 沸点：
  390.3±52.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 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：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,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
Product Name: 5-Chloro-2-(methoxycarbonyl)phenylboronic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Chloro-2-(methoxycarbonyl)phenylboronic acid
CAS number: 957062-64-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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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.
Store in closed vessels, under −20◦C.
Storage:

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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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H8BClO4
Molecular weight: 214.4

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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, 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：

  [5-氯-2-(甲氧羰基)苯基]硼酸 在 potassium phosphate 、 N-溴代丁二酰亚胺(NBS) 、 水 、 palladium diacetate 、 三苯基膦 作用下， 以 氯仿 、 甲苯 为溶剂， 反应 24.0h， 生成 methyl 4-chloro-2-(4-fluoro-3-nitrobenzoyl)benzoate
  参考文献：
  名称：

  细菌 RNA 聚合酶-西格玛因子相互作用的苄基和苯甲酰苯甲酸抑制剂。

  摘要：

  转录是细菌中必不可少的生物过程，需要核心酶 RNA 聚合酶 (RNAP)。细菌 RNAP 具有催化活性，但需要 sigma (σ) 因子来转录天然 DNA 模板。σ 因子与 RNAP 结合形成全酶，该全酶特异性识别启动子、解链 DNA 双链体并开始 RNA 合成。抑制 σ 与 RNAP 的结合有望抑制细菌转录和生长。我们之前确定了一种三芳基命中化合物，它在其主要的 RNAP 结合位点模拟 σ，从而抑制了 RNAP 全酶的形成。在这项研究中，我们修改了该支架以提供一系列具有改进抗菌活性的苄基和苯甲酰基苯甲酸衍生物。一种代表性化合物表现出优异的抗表皮葡萄球菌的最低抑菌浓度降至 0.5 μg/mL，与万古霉素相匹配。使用生化和细胞分析证实了抑制的分子机制。化合物的低细胞毒性和代谢稳定性证明了进一步研究的潜力。

  DOI：

  10.1016/j.ejmech.2020.112671

文献信息

• [EN] MACROCYCLES WITH HETROCYCLIC P2' GROUPS AS FACTOR XIA INHIBITORS<br/>[FR] MACROCYCLES À GROUPES HÉTÉROCYCLIQUES P2' SERVANT D'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015116886A1

  公开（公告）日：2015-08-06

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了式(I)的化合物：或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆激肽酶的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。
• Synthesis of the Azaoxoaporphine Alkaloid Sampangine and Ascididemin-Type Pyridoacridines through TMPMgCl·LiCl-Mediated Ring Closure
  作者：Alois Plodek、Mathias König、Franz Bracher

  DOI：10.1002/ejoc.201403502

  日期：2015.2

  We report the synthesis of the azaoxoaporphine alkaloid sampangine (4) and a series of ring A analogues and isomers of the marine pyridoacridine alkaloid ascididemin (2). This approach starts from readily available 1-bromo[2,7]naphthyridine (12) or 4-bromobenzo[c][2,7]naphthyridine (5), and the ring A scaffold bearing an ester moiety is introduced by a Suzuki or Negishi cross-coupling reaction. The

  我们报告了 azaoxoaporphine 生物碱 sampangine (4) 和一系列海洋吡啶并吖啶生物碱 ascididemin (2) 的 A 环类似物和异构体的合成。这种方法从容易获得的 1-溴[2,7] 萘啶 (12) 或 4-溴苯并[c][2,7] 萘啶 (5) 开始，并且带有酯部分的环 A 支架由 Suzuki 或Negishi 交叉偶联反应。最后的环化步骤是通过使用 Knochel-Hauser 碱（TMPMgCl·LiCl；TMP = 2,2,6,6-四甲基哌啶基）进行定向远程环金属化，然后分子内捕获酯基来实现的。
• 一种三芳胺衍生物及其有机电致发光器件
  申请人：长春海谱润斯科技股份有限公司

  公开号：CN111606812B

  公开（公告）日：2021-07-06

  本发明公开了一种三芳胺衍生物及其有机电致发光器件，涉及有机光电材料技术领域。本发明所要解决的技术问题是，目前空穴传输材料成膜性较差，有机电致发光器件性能较差的问题。本发明的三芳胺衍生物含有特殊取代基团螺二芴并芴。本发明式I的三芳胺衍生物中的螺二芴并芴类取代基团具有更高的空间立体效应，具有更好的电子阻挡性能、空穴迁移率和稳定性。本发明的有机电致发光器件，包括阳极、空穴传输区域、阴极，所述空穴传输区域位于阳极和阴极之间，所述空穴传输区域包含空穴传输层，所述空穴传输层包含上述本发明的三芳胺衍生物。本发明的有机电致发光器件具有更高的发光效率和更长的使用寿命。
• PYRIMIDINONES AS FACTOR XIA INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160096839A1

  公开（公告）日：2016-04-07

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了以下化合物（I）或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆卡利肽酶双重抑制剂。本发明还涉及包含这些化合物的制药组合物以及使用它们治疗血栓栓塞性和/或炎症性疾病的方法。
• One-Pot Conversion of 1-Bromo-β-carboline and 1-Bromocarbazole into Pentacyclic­ Compounds by Suzuki Cross-Coupling Followed by Spontaneous Cyclization
  作者：Franz Bracher、André Gehring、Tim Tremmel

  DOI：10.1055/s-0033-1338591

  日期：——

  This work describes a straightforward one-pot conversion of 1-bromo-beta-carboline and 1-bromocarbazole into pentacyclic compounds. Suzuki cross-coupling with various 2-methoxycarbonylphenylboronic acids was followed by spontaneous lactamization to give the target products. Coupling of 1-bromo-beta-carboline with 2-formylphenylboronic acid also gave the oxo product through oxidative cyclization, whereas in the carbazole series, the intermediate hemiaminals undergo a disproportionation reaction to give both the oxo and the methylene product.