3-(2-吡啶)苯甲酸 | 4467-07-6

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-(2-吡啶)苯甲酸
• 中文别名: 3-吡啶-2-基苯甲酸；3-(2-吡啶基)苯甲酸；3-吡啶-2-苯甲酸
• 英文名称: 3-(pyridin-2-yl)benzoic acid
• 英文别名: 3-(2-pyridinyl)benzoic acid；3-pyridin-2-ylbenzoic acid
• CAS: 4467-07-6
• 化学式: C₁₂H₉NO₂
• 分子量: 199.209
• InChiKey: IRXFQXMHMRTLIR-UHFFFAOYSA-N

物化性质

• 熔点：
  207 °C
• 沸点：
  409.0±28.0 °C(Predicted)
• 密度：
  1.241±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 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：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22
• 海关编码：
  2933399090
• 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
Product Name: 3-(Pyridin-2-yl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful 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
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(Pyridin-2-yl)benzoic acid
CAS number: 4467-07-6

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H9NO2
Molecular weight: 199.2

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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, nitrogen oxides.

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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-(2-吡啶)苯甲酸 在 氯化亚砜 、 sodium hydride 作用下， 以 甲醇 为溶剂， 生成 (2-(4,5-dihydrooxazol-2-yl)-6-(pyridin-2-yl)phenyl)mercury(II) chloride
  参考文献：
  名称：

  NCN钯钳通过透汞。[2-(2-恶唑啉)-6-(2-吡啶基)]苯基氯化钯(II)的合成及其在Suzuki偶联中的催化活性

  摘要：

  摘要 以间溴甲苯为原料，经过一系列转化，合成了不对称NCN配体1-(2-恶唑啉基)-3-(2-吡啶基)苯6。6 与乙酸汞 (II) 反应生成汞衍生物 7，通过转汞作用将其转化为相应的 NCN 钯钳 8。还研究了乙腈中 6-8 的紫外光谱。通过X射线单晶衍射进一步证实了6和8的结构。研究了由8催化的芳基卤化物与苯基硼酸之间的碳-碳交叉偶联反应。结果表明，与芳基氯化物相比，这种钯钳对芳基溴化物的偶联具有更高的活性。

  DOI：

  10.1016/j.inoche.2013.03.012
• 作为产物：
  描述：

  2-(3-甲苯基)吡啶 在 potassium permanganate 作用下， 以 叔丁醇 为溶剂， 生成 3-(2-吡啶)苯甲酸
  参考文献：
  名称：

  NCN钯钳通过透汞。[2-(2-恶唑啉)-6-(2-吡啶基)]苯基氯化钯(II)的合成及其在Suzuki偶联中的催化活性

  摘要：

  摘要 以间溴甲苯为原料，经过一系列转化，合成了不对称NCN配体1-(2-恶唑啉基)-3-(2-吡啶基)苯6。6 与乙酸汞 (II) 反应生成汞衍生物 7，通过转汞作用将其转化为相应的 NCN 钯钳 8。还研究了乙腈中 6-8 的紫外光谱。通过X射线单晶衍射进一步证实了6和8的结构。研究了由8催化的芳基卤化物与苯基硼酸之间的碳-碳交叉偶联反应。结果表明，与芳基氯化物相比，这种钯钳对芳基溴化物的偶联具有更高的活性。

  DOI：

  10.1016/j.inoche.2013.03.012
• 作为试剂：
  描述：

  3-羧基苯硼酸 、 2-溴吡啶 、 potassium carbonate 在 双三苯基磷二氯化钯 二氯甲烷 、 水 、 3-(2-吡啶)苯甲酸 作用下， 以 乙腈 、 水 为溶剂， 反应 24.0h， 以to obtain 1.69 g of white solid of 3-(pyridin-2-yl)benzoic acid的产率得到3-(2-吡啶)苯甲酸
  参考文献：
  名称：

  BENZOXAZOLE CARBOXAMIDE INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP)

  摘要：

  一种具有以下式子（I）或式子（II）结构的化合物：其中变量Y，R1，R2，R3和R4如本文所定义。本文提供了聚(ADP-核糖)聚合酶活性抑制剂。本文还描述了包括至少一种本文所述化合物的制药组合物，以及使用本文所述的化合物或制药组合物来治疗通过抑制PARP活性改善的疾病，障碍和病况。

  公开号：

  US20090197863A1

文献信息

• Certain pyrazoline derivatives with kinase inhibitory activity
  申请人：Adams Ruth S.

  公开号：US20080171754A1

  公开（公告）日：2008-07-17

  The present invention provides certain pyrazoline compounds useful as inhibitors of protein kinases. The invention also provides pharmaceutical compositions and methods of using the compositions in the treatment of various diseases.

  本发明提供了某些吡唑啉化合物，可用作蛋白激酶的抑制剂。该发明还提供了药物组合物和使用这些组合物治疗各种疾病的方法。
• [EN] ARYL SULFONOHYDRAZIDES<br/>[FR] ARYL-SULFONOHYDRAZIDES
  申请人：UNIV MONASH

  公开号：WO2016198507A1

  公开（公告）日：2016-12-15

  Compound of formula (I) wherein A is selected from (i), where RF1 is H or F; (ii); (iii) a N-containing C6 heteroaryl group; and B is (B), where X1 is either CRF2 or N, where RF2 is H or F; X2 is either CR3 or N, where R3 is selected from H, Me, CI, F OMe; X3 is either CH or N; X4 is either CRF3 or N, where RF3 is H or F; where only one or two of X1, X2, X3 and X4 may be N; and R4 is selected from I, optionally substituted phenyl, optionally substituted C5-6 heteroaryl; optionally substituted C1-6 aIkyI and optionally substituted C1-6 alkoxy, which are useful in the treatment of a condition ameliorated by the inhibition of MOZ.

  化合物的结构式（I），其中A从（i）中选择，其中RF1为H或F；（ii）；（iii）含氮的C6杂环芳基团；B为（B），其中X1为CRF2或N，其中RF2为H或F；X2为CR3或N，其中R3从H，Me，CI，F OMe中选择；X3为CH或N；X4为CRF3或N，其中RF3为H或F；其中X1、X2、X3和X4中仅有一个或两个可能为N；R4从I，可选择取代的苯基，可选择取代的C5-6杂环芳基；可选择取代的C1-6烷基和可选择取代的C1-6烷氧基中选择，这些化合物在通过抑制MOZ改善的疾病治疗中有用。
• [EN] TRIAZOLOPYRIDINE INHIBITORS OF MYELOPEROXIDASE<br/>[FR] INHIBITEURS, À BASE DE TRIAZOLOPYRIDINE, DE LA MYÉLOPEROXYDASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017040449A1

  公开（公告）日：2017-03-09

  The present invention provides compounds of Formula (I): wherein A is as defined in the specification, and compositions comprising any of such novel compounds. These compounds are myeloperoxidase (MPO) inhibitors and/or eosinophil peroxidase (EPX) inhibitors, which may be used as medicaments.

  本发明提供了化合物的结构式（I）：其中A如规范中定义，并包括任何此类新化合物的组合物。这些化合物是髓过氧化物酶（MPO）抑制剂和/或嗜酸性粒细胞过氧化物酶（EPX）抑制剂，可用作药物。
• [EN] N-(1H-IMIDAZOL-2-YL)BENZAMIDE COMPOUND AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME AS ACTIVE INGREDIENT<br/>[FR] COMPOSÉ DE N-(1H-IMIDAZOL-2-YL)BENZAMIDE ET COMPOSITION PHARMACEUTIQUE LE COMPRENANT EN TANT QUE PRINCIPE ACTIF
  申请人：KAINOS MEDICINE INC

  公开号：WO2021066559A1

  公开（公告）日：2021-04-08

  N-(1H-imidazol-2-yl)benzamide compound of formula (I), or a pharmaceutically acceptable salt, a prodrug, a solvate, or a stereoisomer thereof which is a novel compound exhibiting excellent inhibitory activity against IRAK-4, can be used without side effects for efficient prevention and treatment of diseases mediated by IRAK-4 receptors, particularly autoimmune diseases or lymphomas.

  N-(1H-咪唑-2-基)苯甲酰胺化合物的化学式(I)，或其药学上可接受的盐、前药、溶剂合物或立体异构体，是一种新型化合物，表现出对IRAK-4的优异抑制活性，可用于高效预防和治疗由IRAK-4受体介导的疾病，特别是自身免疫疾病或淋巴瘤，且无副作用。
• [EN] COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS ET PROCÉDÉS D'UTILISATION
  申请人：TANGO THERAPEUTICS INC

  公开号：WO2021086879A1

  公开（公告）日：2021-05-06

  Compounds are provided according to Formula (I): and pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof; wherein X1, X2, X3, X4, X5, A, L, R1, R2, R5, m and n are as defined herein. Compounds of the present invention are contemplated useful for the prevention and treatment of a variety of conditions.

  根据公式（I）提供化合物及其药学上可接受的盐，以及药物组合物；其中X1、X2、X3、X4、X5、A、L、R1、R2、R5、m和n的定义如本文所述。本发明的化合物被认为对预防和治疗各种疾病条件有用。