3-羧基-4-氯苯硼酸 | 913835-32-2

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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: 3-羧基-4-氯苯硼酸
• 中文别名: 5-硼-2-氯苯甲酸
• 英文名称: 5-borono-2-chlorobenzoic acid
• 英文别名: 4-chloro-3-carboxyphenylboronic acid
• CAS: 913835-32-2
• 化学式: C₇H₆BClO₄
• mdl: MFCD06801689
• 分子量: 200.386
• InChiKey: RHIXAJHFXGTSAL-UHFFFAOYSA-N

物化性质

• 熔点：
  223-225
• 沸点：
  438.0±55.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT, KEEP COLD
• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-Borono-2-chlorobenzoic acid
Product Name:
Synonyms: 3-Carboxy-4-chlorophenylboronic acid

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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.
5-Borono-2-chlorobenzoic acid
Ingredient name:
CAS number: 913835-32-2

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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: C7H6BClO4
Molecular weight: 200.4

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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：

  3-羧基-4-氯苯硼酸 在 四(三苯基膦)钯 caesium carbonate 、 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 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(4-chloro-3-(isobutylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide
  参考文献：
  名称：

  [EN] COMPOUNDS FOR THE TREATMENT OF HEPATITIS C
  [FR] COMPOSÉS UTILISABLES POUR LE TRAITEMENT DE L'HÉPATITE C

  摘要：

  本公开提供了公式(I)的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒(HCV)具有活性，可能对治疗HCV感染者有益。

  公开号：

  WO2011112191A1

文献信息

• Identification and optimization of a novel series of indoleamine 2,3-dioxygenase inhibitors
  作者：Jay A. Markwalder、Steven P. Seitz、Yuval Blat、Lisa Elkin、John T. Hunt、Jonathan G. Pabalan、Maria N. Jure-Kunkel、Gregory D. Vite、Kelly Covello

  DOI：10.1016/j.bmcl.2016.12.015

  日期：2017.2

  The discovery of a series of structurally-novel biaryl urea IDO inhibitors is described. Optimization of a micromolar hit through iterative cycles of synthesis and screening in an assay measuring IDO-mediated intracellular conversion of tryptophan to kynurenine led to potent inhibitors with favorable selectivity and metabolic stability profiles.

  描述了一系列结构新颖的联芳基脲IDO抑制剂的发现。通过合成和筛选的迭代循环中的微摩尔击中的优化，在测定IDO介导的色氨酸向犬尿氨酸的细胞内转化的测定中，可产生具有良好选择性和代谢稳定性的有效抑制剂。
• [EN] IDO INHIBITORS<br/>[FR] INHIBITEURS DE L'IDO
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015002918A1

  公开（公告）日：2015-01-08

  There are disclosed compounds of formula (I) that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  公开了化合物(I)的结构，该化合物调节或抑制色氨酸2,3-二氧化酶(IDO)的酶活性，包含该化合物的药物组合物以及利用该发明的化合物治疗增殖性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• [EN] METABOTROPIC GLUTAMATE RECEPTOR POSITIVE ALLOSTERIC MODULATORS (PAMS) AND USES THEREOF<br/>[FR] MODULATEURS ALLOSTÉRIQUES POSITIFS (PAM) DU RÉCEPTEUR MÉTABOTROPIQUE DU GLUTAMATE ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2015157187A1

  公开（公告）日：2015-10-15

  Provided herein are small molecule active metabotropic glutamate subtype-2 and -3 receptor positive allosteric modulators (PAMS), compositions comprising the compounds, and methods of using the compounds and compositions comprising the compounds.

  本文件提供了小分子活性的代谢型谷氨酸亚型-2和-3受体正变构调节剂（PAMS），包括这些化合物的组合物，以及使用这些化合物和包含这些化合物的组合物的方法。
• INHIBITING FATTY ACID SYNTHASE (FASN)
  申请人：Forma Therapeutics, Inc.

  公开号：EP3636637A1

  公开（公告）日：2020-04-15

  The present disclosure is directed to inhibitors of FASN. The compounds can be useful in the treatment of disease or disorders associated with the inhibition of FASN. For instance, the disclosure is concerned with compounds and compositions for inhibition of FASN, methods of treating, preventing, or ameliorating diseases or disorders associated with the inhibition of FASN, and methods of synthesis of these compounds.

  本公开涉及FASN的抑制剂。这些化合物可用于治疗与FASN抑制相关的疾病或疾病。例如，本公开涉及用于抑制FASN的化合物和组合物，治疗、预防或改善与FASN抑制相关的疾病或疾病的方法，以及这些化合物的合成方法。
• Revisiting the Quinoxalinedione Scaffold in the Construction of New Ligands for the Ionotropic Glutamate Receptors
  作者：Charles S. Demmer、David Rombach、Na Liu、Birgitte Nielsen、Darryl S. Pickering、Lennart Bunch

  DOI：10.1021/acschemneuro.7b00243

  日期：2017.11.15

  among the AMPA, NMDA, and KA receptors, and to some extent also obtain full receptor subtype selectivity. Highlights of the study of 44 new analogues are compound 2m being a high affinity ligand for native AMPA receptors (IC50= 0.48 μM), analogues 2e,f,h,k,v all displayed selectivity for native NMDA receptors, and compounds 2s,t,u are selective ligand for the GluK1 receptor. Most interestingly, compound

  二十多年前，喹喔啉二酮支架被证明是α-氨基酸的生物等排体。经过广泛的结构-活性关系（SAR）研究，在离子型谷氨酸受体领域确定了拮抗剂DNQX，CNQX和NBQX。在这项工作中，我们将重新研究喹喔啉二酮支架，并探索在6位上引入酸官能团的方法。SAR研究表明，通过这种策略，可以调节AMPA，NMDA和KA受体之间的iGluR选择性，并且在某种程度上还可以获得完全的受体亚型选择性。研究44个新类似物的重点是化合物2m是天然AMPA受体的高亲和力配体（IC 50 = 0.48μM），类似物2e，f，h，k，v均显示出对天然NMDA受体的选择性，化合物2s，t，u是GluK1受体的选择性配体。最有趣的是，化合物2w被证明是GluK3优先配体，对天然AMPA，KA和NMDA受体具有完全选择性。