2-甲氧基联苯-3-羧酸 | 168618-47-1

• 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-甲氧基联苯-3-羧酸
• 中文别名: 2'-甲氧基联苯-3-羧酸；2-甲氧基二苯-3-羧酸
• 英文名称: 2'-methoxy[1,1'-biphenyl]-3-carboxylic acid
• 英文别名: 2'-methoxybiphenyl-3-carboxylic acid；3-(2-methoxyphenyl)benzoic acid
• CAS: 168618-47-1
• 化学式: C₁₄H₁₂O₃
• mdl: MFCD03424597
• 分子量: 228.247
• InChiKey: COUUHAJQLHMNJM-UHFFFAOYSA-N

物化性质

• 熔点：
  178-180 °C
• 沸点：
  387.0±25.0 °C(Predicted)
• 密度：
  1.193±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2’-Methoxybiphenyl-3-carboxylic 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: 2’-Methoxybiphenyl-3-carboxylic acid
CAS number: 168618-47-1

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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: C14H12O3
Molecular weight: 228.2

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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-甲氧基联苯-3-羧酸 、 4-(1-(4-isopropoxyphenyl)-1H-1,2,4-triazol-3-yl)aniline 在 3-溴-1H-1,2,4-噻唑 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 、 四氢呋喃 为溶剂， 反应 21.0h， 以62%的产率得到N-(4-(1-(4-isopropoxyphenyl)-1H-1,2,4-triazol-3-yl)phenyl)-2'-methoxy[1,1'-biphenyl]-3-carboxamide
  参考文献：
  名称：

  MOLECULES HAVING CERTAIN PESTICIDAL UTILITIES, AND INTERMEDIATES, COMPOSITIONS, AND PROCESSES RELATED THERETO

  摘要：

  这份披露涉及具有对线虫门、节肢动物门和/或软体动物门害虫有用的分子领域，用于生产这种分子和用于这种过程的中间体的过程，含有这种分子的组合物，以及使用这种分子对抗这些害虫的过程。这些分子可以用作线虫杀虫剂、螨虫杀虫剂、杀虫剂、螨虫剂和/或软体动物杀虫剂。本文件披露了具有以下式（“式一”）的分子。

  公开号：

  US20160024026A1
• 作为产物：
  描述：

  2-甲氧基苯基氯化镁 在 palladium diacetate 、 (1-[2-(di-tert-butylphosphanyl)phenyl]-4-methoxypiperidine) 、 四氯化钛 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 15.5h， 生成 2-甲氧基联苯-3-羧酸
  参考文献：
  名称：

  芳基氟化物和有机钛 (IV) 试剂的通用钯催化交叉偶联

  摘要：

  Pd(OAc) 2 /1-[2-(二-叔丁基膦酰基)苯基]-4-甲氧基-哌啶被证明可以有效地催化芳基氟和芳基(烷基)钛试剂的交叉偶联。缺电子和富电子芳基氟化物均可与亲核试剂有效反应并提供广泛的官能团耐受性。2-芳基化产物是通过选择性激活 C-F 键实现的。 图形摘要

  DOI：

  10.1007/s00706-021-02796-6

文献信息

• [EN] 2-'5-(5-CARBAMIMIDOYL-1H-HETEROARYL)-6-HYDROXYBIPHENYL-3-YL!- CARBOXYLIC ACID DERIVATIVES AS FACTOR VIIA INHIBITORS<br/>[FR] DERIVES D'ACIDE 2[-5-(5-CARBAMIMIDOYL-1H-HETEROARYL)-6-HYDROXYBIPHENYL-3-YL] CARBOXYLIQUE COMME INHIBITEURS DU FACTEUR VIIA
  申请人：AXYS PHARM INC

  公开号：WO2004062661A1

  公开（公告）日：2004-07-29

  The present invention relates to novel inhibitors of Factors VIIa, IXa, Xa, XIa, in particular Factor VIIa, pharmaceutical compositions comprising these inhibitors, and methods for using these inhibitors for treating or preventing thromboembolic disorders. Processes for preparing these inhibitors are also disclosed.

  本发明涉及新型因子VIIa、IXa、Xa、XIa的抑制剂，特别是因子VIIa，包括这些抑制剂的药物组合物，以及使用这些抑制剂治疗或预防血栓栓塞性疾病的方法。还公开了制备这些抑制剂的方法。
• MONOMERS CAPABLE OF DIMERIZING IN AN AQUEOUS SOLUTION, AND METHODS OF USING SAME
  申请人：Barany Francis

  公开号：US20140194383A1

  公开（公告）日：2014-07-10

  Described herein are monomers capable of forming a biologically useful multimer when in contact with one, two, three or more other monomers in an aqueous media. In one aspect, such monomers may be capable of binding to another monomer in an aqueous media (e.g. in vivo) to form a multimer, (e.g. a dimer). Contemplated monomers may include a ligand moiety, a linker element, and a connector element that joins the ligand moiety and the linker element. In an aqueous media, such contemplated monomers may join together via each linker element and may thus be capable of modulating one or more biomolecules substantially simultaneously, e.g., modulate two or more binding domains on a protein or on different proteins.

  本发明描述了在水中介质中与一个、两个、三个或更多其他单体接触时能够形成具有生物学用途的多聚体的单体。在一方面，这样的单体可能能够在水介质中（例如，体内）与另一个单体结合形成多聚体（例如，二聚体）。考虑的单体可能包括一个配体部分、一个连接元素和一个连接器元素，连接器元素连接配体部分和连接元素。在水介质中，这样的考虑单体可能通过每个连接元素相互连接，因此可能能够实质上同时调节一个或多个生物分子，例如，调节蛋白质上的两个或多个结合域，或者调节不同蛋白质上的结合域。
• A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design
  作者：Sundus Akhter、Bjarte Aarmo Lund、Aya Ismael、Manuel Langer、Johan Isaksson、Tony Christopeit、Hanna-Kirsti S. Leiros、Annette Bayer

  DOI：10.1016/j.ejmech.2017.12.085

  日期：2018.2

  β-lactamase inhibitors and today several β-lactamase inhibitors e.g. avibactam, are approved in the clinic. Our focus is the oxacillinase-48 (OXA-48), an enzyme reported to spread rapidly across the world and commonly identified in Escherichia coli and Klebsiella pneumoniae. To guide inhibitor design, we used diversely substituted 3-aryl and 3-heteroaryl benzoic acids to probe the active site of OXA-48

  当在医学界中治疗细菌感染时，β-内酰胺抗生素至关重要。然而，目前它们的效用受到β-内酰胺抗性的出现和扩散的威胁。对β-内酰胺抗生素最普遍的耐药机制是β-内酰胺酶的表达。克服由β-内酰胺酶引起的抗性的一种方法是开发β-内酰胺酶抑制剂，如今临床上已经批准了几种β-内酰胺酶抑制剂，例如阿维巴坦。我们的研究重点是oxacillinase-48（OXA-48），据报道该酶在世界范围内迅速传播，通常在大肠杆菌和肺炎克雷伯菌中得到鉴定。为了指导抑制剂的设计，我们使用了不同取代的3-芳基和3-杂芳基苯甲酸来探测OXA-48的活性位点，以进行有用的酶-抑制剂相互作用。在本研究中，合成了包含49个3-取代的苯甲酸衍生物的聚焦片段文库，并对其进行了生化表征。基于从33片段的酶复合物晶体学数据，片段可以被归类为R 1或R 2个可以通过总体结合构象相对于粘合剂到R的结合1和R 2亚胺培南的侧基。此外，发现了对未来抑
• Plasminogen Activator Inhibitor-1 Inhibitor
  申请人：Miyata Toshio

  公开号：US20120022080A1

  公开（公告）日：2012-01-26

  The present invention provides a novel compound having plasminogen activator inhibitor-1 inhibitory activity, and an inhibitor of PAI-1 comprising the compound as an active ingredient. The present invention also provides a pharmaceutical composition having an inhibitory action on PAI-1 activity and being efficacious in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity.

  本发明提供了一种具有纤溶酶原激活物抑制剂-1抑制活性的新化合物，以及包括该化合物作为活性成分的PAI-1抑制剂。本发明还提供了一种对PAI-1活性具有抑制作用且在预防和治疗与PAI-1活性相关的各种疾病方面有效的药物组合物。
• The 1,3-Diaminobenzene-Derived Aminophosphine Palladium Pincer Complex {C6H3[NHP(piperidinyl)2]2Pd(Cl)} - A Highly Active Suzuki-Miyaura Catalyst with Excellent Functional Group Tolerance
  作者：Jeanne L. Bolliger、Christian M. Frech

  DOI：10.1002/adsc.200900848

  日期：——

  The rapidly prepared 1,3‐diaminobenzene‐derived aminophosphine pincer complex C6H3[NHP(piperidinyl)2]2Pd(Cl)} (1) is an effective Suzuki catalyst with excellent functional group tolerance. Side‐product formations, such as homocoupling, debromation or protodeboration have only rarely been detected and if so, were in all cases below the 5% level. The presented reaction protocol is universally applicable

  快速制备的1,3-二氨基苯衍生的氨基膦钳形配合物C 6 H 3 [NHP（哌啶基）2 ] 2 Pd（Cl）}（1）是一种有效的Suzuki催化剂，具有出色的官能团耐受性。仅很少检测到副产物形成，例如均偶联，去溴化或原去硼，如果这样，在所有情况下均低于5％的水平。提出的反应方案是普遍适用的。实验观察表明，钯纳米颗粒的催化活性形式1。