4-联苯-3-氯羧酸 | 5728-43-8

• 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: 4-联苯-3-氯羧酸
• 中文别名: 4-(3-氯苯基)苯甲酸；3'-氯-4-联苯甲酸
• 英文名称: 3'-Chlor-biphenyl-4-carbonsaeure
• 英文别名: 3'-Chloro-biphenyl-4-carboxylic acid；4-(3-chlorophenyl)benzoic acid
• CAS: 5728-43-8
• 化学式: C₁₃H₉ClO₂
• 分子量: 232.666
• InChiKey: SJIVTXJWSYIMDG-UHFFFAOYSA-N

物化性质

• 熔点：
  254-255°C

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3-Chlorophenyl)benzoic 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: 4-(3-Chlorophenyl)benzoic acid
CAS number: 5728-43-8

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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.
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: C13H9ClO2
Molecular weight: 232.7

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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：

  4-联苯-3-氯羧酸 在 1-羟基苯并三唑 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.5h， 生成
  参考文献：
  名称：

  基于支架跳跃策略提高抗真菌化合物的代谢稳定性：二氢恶唑衍生物的设计、合成和构效关系研究

  摘要：

  l-氨基醇衍生物具有较高的抗真菌活性，但人肝微粒体体外代谢稳定性较差，最佳化合物5的半衰期小于5 min。为改善化合物的代谢特性，采用支架跳跃策略，设计合成了一系列具有二氢恶唑支架的抗真菌化合物。二氢恶唑环上被4-苯基取代的化合物A33-A38对白色念珠菌、热带念珠菌和克氏念珠菌表现出优异的抗真菌活性，MIC值在0.03~0.25  μ之间。克/毫升。此外，化合物A33和A34在体外人肝微粒体中的代谢稳定性显着提高，半衰期分别大于145 min和59.1 min。此外，SD大鼠的药代动力学研究表明，A33具有良好的药代动力学特性，生物利用度为77.69%，半衰期（静脉给药）为9.35 h，表明A33值得进一步研究。

  DOI：

  10.1016/j.ejmech.2021.113715
• 作为产物：
  描述：

  1-(3'-氯-联苯-4-基)-乙酮 在 sodium hypobromide 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-联苯-3-氯羧酸
  参考文献：
  名称：

  一些取代的联苯-4-羧酸，4-联苯基乙酸和4-氨基联苯的合成

  摘要：

  描述了一系列取代的联苯-4-羧酸和4-氨基联苯的合成。包括母体联苯-4-羧酸，4-联苯基乙酸和三种取代的4-联苯基乙酸的制剂。

  DOI：

  10.1039/j39660000840

文献信息

• Inhibitors of cathepsin S
  申请人：IRM LLC

  公开号：US20040198780A1

  公开（公告）日：2004-10-07

  The present invention provides compounds, compositions and methods for the selective inhibition of cathepsin S. In a preferred aspect, cathepsin S is selectively inhibited in the presence of at least one other cathepsin isozyme (e.g., cathespin K). The present invention also provides methods for treating a disease state in a subject by selectively inhibiting cathepsin S.

  本发明提供了用于选择性抑制蛋白酶S的化合物、组合物和方法。在一个优选方面，当至少存在另一种蛋白酶同工酶（例如，蛋白酶K）时，选择性地抑制蛋白酶S。本发明还提供了通过选择性抑制蛋白酶S来治疗受试者疾病状态的方法。
• Glutamate aggrecanase inhibitors
  申请人：Sum Phaik-Eng

  公开号：US20070043066A1

  公开（公告）日：2007-02-22

  The present invention relates to modulators of metalloproteinase activity.

  本发明涉及金属蛋白酶活性调节剂。
• [EN] HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES<br/>[FR] AGENTS RECEPTEURS DE L'HISTAMINE H3, PREPARATION ET UTILISATIONS THERAPEUTIQUES
  申请人：LILLY CO ELI

  公开号：WO2005097740A1

  公开（公告）日：2005-10-20

  The present invention discloses novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, which have histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases

  本发明公开了具有组合物(I)或其药学上可接受的盐的新颖化合物，其具有组胺H3受体拮抗剂或逆激动剂活性，以及制备这种化合物的方法。在另一实施例中，本发明公开了包含组合物(I)的药物组合物，以及使用它们治疗肥胖、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• HISTAMINE H3 RECEPTOR AGENTS, PREPARATION AND THERAPEUTIC USES
  申请人：Beavers Lisa Selsam

  公开号：US20100048580A1

  公开（公告）日：2010-02-25

  The present invention discloses novel compounds of Formula (I) or pharmaceutically acceptable salts thereof, which have histamine-H3 receptor antagonist or inverse agonist activity, as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising compounds of Formula (I) as well as methods of using them to treat obesity, cognitive deficiencies, narcolepsy, and other histamine H3 receptor-related diseases

  本发明公开了化合物(I)的新颖化合物或其药学上可接受的盐，其具有组胺H3受体拮抗剂或逆激动剂活性，以及制备这种化合物的方法。在另一实施方案中，本发明公开了包含化合物(I)的药物组合物，以及使用它们治疗肥胖、认知缺陷、嗜睡症和其他组胺H3受体相关疾病的方法。
• N-acylsulfonamide apoptosis promoters
  申请人：——

  公开号：US20020055631A1

  公开（公告）日：2002-05-09

  N-Benzoyl arylsulfonamides having the formula 1 are BCL-Xl inhibitors and are useful for promoting apoptosis. Also disclosed are BCL-Xl inhibiting compositions and methods of promoting apoptosis in a mammal.

  N-苯甲酰芳基磺胺酰胺具有以下化学式，是BCL-Xl抑制剂，有助于促进细胞凋亡。还公开了BCL-Xl抑制组合物和在哺乳动物中促进细胞凋亡的方法。