2’-甲酰基联苯-3-羧酸 | 205871-52-9

• 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: 2’-甲酰基联苯-3-羧酸
• 中文别名: 3-(2-甲酰基苯基)苯甲酸
• 英文名称: 2′-formyl-[1,1′-biphenyl]-3-carboxylic acid
• 英文别名: 3-(2-formylphenyl)benzoic Acid
• CAS: 205871-52-9
• 化学式: C₁₄H₁₀O₃
• 分子量: 226.232
• InChiKey: NWVOXGWJNSOFTE-UHFFFAOYSA-N

物化性质

• 沸点：
  462.9±38.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2918300090
• 安全说明：
  S26,S36/37/39

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(2-Formylphenyl)benzoic acid
Synonyms: 2’-Formylbiphenyl-3-carboxylic acid

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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: 3-(2-Formylphenyl)benzoic acid
CAS number: 205871-52-9

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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: C14H10O3
Molecular weight: 226.2

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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.

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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：

  2’-甲酰基联苯-3-羧酸 在 三乙基氯硅烷 、 溶剂黄146 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  使用聚焦的 DNA 编码的化学文库开发 β-内酰胺酶的羧酸盐结合口袋

  摘要：

  β-内酰胺酶水解，从而使细菌对重要的 β-内酰胺类抗生素产生耐药性。OXA-48 和 NDM-1 β-内酰胺酶对最后的 β-内酰胺类药物（碳青霉烯类）产生耐药性，导致严重的公共卫生威胁。在这里，我们利用 DNA 编码的化学文库 （DECL） 技术来发现新型 β-内酰胺酶抑制剂。我们利用了 β-内酰胺酶-底物结合相互作用，并创建了一个靶向所有 β-内酰胺酶中存在的羧酸盐结合口袋的 DECL。设计、构建了一个包含 106 种化合物的文库，每种化合物都含有羧酸或四唑作为酶识别元件，用于鉴定具有微摩尔至纳摩尔效力的 OXA-48 和 NDM-1 抑制剂。进一步的优化导致 NDM-1 抑制剂具有更高的效力和生物活性。这项工作表明，基于底物结合信息设计的羧酸盐结合口袋靶向 DECL 有助于抑制剂鉴定，并导致发现新的非 β-内酰胺类药物效用团，用于开发针对不同结构和机制类别的酶的 β-内酰胺酶抑制剂。

  DOI：

  10.1021/acs.jmedchem.3c01834
• 作为产物：
  描述：

  2-甲酰基苯硼酸 、 3-氯苯甲酸 在 sSPhos 、 palladium diacetate 、 potassium carbonate 作用下， 以 水 为溶剂， 反应 10.0h， 以85%的产率得到2’-甲酰基联苯-3-羧酸
  参考文献：
  名称：

  芳基氯化物的Suzuki-Miyaura和Sonogashira偶联反应以及水中有挑战性的底物组合偶联的一般催化剂。

  摘要：

  DOI：

  10.1002/anie.200502017

文献信息

• Divergent, C–C Bond Forming Macrocyclizations Using Modular Sulfonylhydrazone and Derived Substrates
  作者：Wenqing Xu、Lauren E. Brown、John A. Porco

  DOI：10.1021/acs.joc.1c01848

  日期：2021.12.3

  forming macrocycle construction is described. Modular sulfonylhydrazone and derived pyridotriazole substrates with three key building blocks have been constructed and cyclized to afford diverse macrocyclic frameworks. Broad substrate scope and functional group tolerance have been demonstrated. In addition, site-selective postfunctionalization allowed for further diversification of macrocyclic cores.

  描述了形成 C-C 键的大环结构的不同方法。具有三个关键结构单元的模块化磺酰腙和衍生的吡啶并三唑底物已被构建并环化以提供不同的大环框架。广泛的底物范围和官能团耐受性已被证明。此外，位点选择性后官能化允许大环核的进一步多样化。
• NOVEL QUINOLINIUM SALTS AND DERIVATIVES
  申请人：Immusol Incorporated

  公开号：EP1841428A1

  公开（公告）日：2007-10-10
• [EN] NOVEL QUINOLINIUM SALTS AND DERIVATIVES<br/>[FR] NOUVEAUX SELS DE QUINOLINIUM ET DERIVES
  申请人：IMMUSOL INC

  公开号：WO2006078754A1

  公开（公告）日：2006-07-27

  [EN] The present invention relates generally to the synthesis of novel quinolinium salts and derivative compounds. Such salts and compounds are useful for inhibiting the growth of cancer cells.
  [FR] L'invention concerne généralement la synthèse de nouveaux sels de quinolinium et des composés dérivés. Lesdits sels et composés sont utiles pour inhiber la croissance de cellules cancéreuses.
• INHIBITORS OF ANTIMICROBIAL RESISTANCE AND METHODS USING SAME
  申请人：[en]BAYLOR COLLEGE OF MEDICINE

  公开号：WO2023250467A2

  公开（公告）日：2023-12-28

  In one aspect, the present disclosure relates to compounds which inhibit one or more β-lactamases and/or penicillin binding proteins (PBPs), and pharmaceutical compositions thereof. In another aspect, the present disclosure provides a method of treating, preventing, and/or ameliorating a bacterial infection in a subject, the method comprising administering to the subject a therapeutically effective amount of at least one compound of the present disclosure and/or at least one pharmaceutical composition of the present disclosure. In certain embodiments, the β-lactamase is selected from the group consisting of NDM-1, KPC-2, and OXA-48. In certain embodiments, the PBP is PBP-3.