4-联苯-3-氟乙酸 | 5002-38-0

• 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-氟乙酸
• 英文名称: 2-(3'-fluoro-[1,1'-biphenyl]-4-yl)acetic acid
• 英文别名: (3'-fluorobiphenyl-4-yl)acetic acid；2-(3'-fluoro-biphenyl-4-yl)-acetic acid；(3'-fluoro-biphenyl-4-yl)-acetic acid；4-(3-Fluorophenyl)phenylacetic acid；2-[4-(3-fluorophenyl)phenyl]acetic acid
• CAS: 5002-38-0
• 化学式: C₁₄H₁₁FO₂
• mdl: MFCD03426491
• 分子量: 230.239
• InChiKey: UCTPBVNGTSRBFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3-Fluorophenyl)phenylacetic 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-Fluorophenyl)phenylacetic acid
CAS number: 5002-38-0

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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: C14H11FO2
Molecular weight: 230.2

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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, hydrogen fluoride.

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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-氟乙酸 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-fluorophenyl)phenyl]acetamide
  参考文献：
  名称：

  CDK2 / cyclin A的3-Aminopyrazole抑制剂作为抗肿瘤药。1.潜在顾客发现。

  摘要：

  由正常细胞周期机制的破坏介导的异常增殖实际上是所有癌细胞的标志。靶向针对细胞周期蛋白依赖性激酶（CDK）与细胞周期蛋白之间的复合物（例如CDK2 / cyclin A和CDK2 / cyclin E）并抑制其激酶活性的化合物被认为是有前途的抗肿瘤药物，可补充现有疗法。通过高通量筛选工作，我们确定了一类新的CDK2 / cyclin A / E抑制剂。描述了此类的从头到尾的扩展。该系列中早期化合物的X射线晶体学数据以及为快速达到体内功效而进行的体外试验，导致了CDK2 / cyclin A（N-（5-环丙基-1H-吡唑-3- yl）-2-（2-萘基）乙酰胺（41），PNU-292137，IC50 = 37 nM），具有体内抗肿瘤活性（TGI>

  DOI：

  10.1021/jm031145u
• 作为产物：
  描述：

  对溴苯乙烯 在 D-葡萄糖 、 四氨基二氯化钯(II) 、 C₂₆H₃₄O₅PS^(1-)*Na⁽¹⁺⁾ 、 sodium carbonate 作用下， 以 四氢呋喃 、 aq. phosphate buffer 、 乙醇 为溶剂， 反应 32.0h， 生成 4-联苯-3-氟乙酸
  参考文献：
  名称：

  通过生物催化级联与化学催化相结合将芳基烯烃对映异构化为多种联芳基链烷酸

  摘要：

  化学酶反应在不对称合成方面受到了极大的关注，但大多数报道的系统仅使用一步或两步酶反应进行相对简单的功能化，并且基于化学酶序列，该序列受到酶底物范围的限制。在此，我们报告了“多酶级联─化学催化”概念，通过酶-化学序列，通过整合多步生物级联引入功能性和对映选择性，对简单底物进行复杂的不对称功能化，并通过强大的化学催化使产品范围多样化。通过环氧化-异构化工程，从容易获得的芳基烯烃中对映异构合成12 种结构不同的 ( S )- 和 ( R )-2-联芳基丙酸（94–97% ee；高达 >99% 转化率） ，成功证明了这一概念–含有对映体互补酶并与 Pd 催化交叉偶联结合的氧化生物级联。酶化学策略扩展到 NSAID 药物 ( S )-氟比洛芬、( S )-酮洛芬和联苯乙酸的高产合成。这一概念能够简化每种类型的催化剂单独或化学酶序列无法实现的合成路线。

  DOI：

  10.1021/acscatal.3c03456

文献信息

• Compositions and methods of treating cell proliferation disorders
  申请人：Hangauer G. David

  公开号：US20060160800A1

  公开（公告）日：2006-07-20

  The invention relates to compounds and methods for treating cell proliferation disorders.

  这项发明涉及化合物和治疗细胞增殖紊乱的方法。
• Lead Development of Thiazolylsulfonamides with Carbonic Anhydrase Inhibitory Action
  作者：Fabrizio Carta、Alexander Birkmann、Tamara Pfaff、Helmut Buschmann、Wilfried Schwab、Holger Zimmermann、Alfonso Maresca、Claudiu T. Supuran

  DOI：10.1021/acs.jmedchem.7b00183

  日期：2017.4.13

  herpes simplex virus infections, was prepared. The synthesized primary and secondary sulfonamides were investigated as inhibitors of six physiologically and pharmacologically relevant human (h) carbonic anhydrase (hCA, EC 4.2.1.1) isoforms, the cytosolic enzymes hCA I and II, the mitochondrial ones hCA VA and VB, and the transmembrane, tumor associated hCA IX and XII. Low nanomolar inhibition KI values

  与pritelivir结构相关的一系列同类物，N- [5-（氨基磺酰基）-4-甲基-1,3-噻唑-2-基] -N-甲基-2- [4-（2-吡啶基）苯基]乙酰胺制备了用于治疗单纯疱疹病毒感染的解旋酶-引发酶抑制剂。研究了合成的伯磺酰胺和仲磺酰胺作为六种生理和药理相关的人（h）碳酸酐酶（hCA，EC 4.2.1.1）亚型，胞质酶hCA I和II，线粒体hCA VA和VB以及它们的抑制剂的抑制剂。跨膜，与肿瘤相关的hCA IX和XII。低纳摩尔抑制K I检测到所有这些元素的值，并具有非常有趣且定义明确的结构-活性关系。由于许多CA都参与了严重的病理，包括癌症，肥胖，癫痫，青光眼等，因此，这里报道的磺酰胺抑制剂可能会成为候选药物。此外，吡咯韦尔本身是某些CA的有效抑制剂，也抑制了几种哺乳动物的全血酶，这可能是该药物的有利药代动力学特征，可以与血液CA I和II结合转运到全身。
• Aryl-aryl cross coupling on a solid support using zinc organic reagents and palladium catalysis
  作者：Sophie Marquais、Michael Arlt

  DOI：10.1016/0040-4039(96)01162-8

  日期：1996.7

  Aryl zinc bromides undergo palladium catalyzed coupling reactions to aryl bromides which are bound to a polystyrene resin via an ester linkage. Liberation of the biaryl carboxylic ester was achieved by transesterification.

  芳基溴化锌经历钯催化的与芳基溴化物的偶联反应，芳基溴化物通过酯键与聚苯乙烯树脂结合。通过酯交换反应实现联芳基羧酸酯的释放。
• Substituted N-(1,4,5,6-tetrahydro-cyclopentapyrazol-3-yl) derivatives, their production and use as pharmaceutical agents
  申请人：——

  公开号：US20030212121A1

  公开（公告）日：2003-11-13

  Substituted N-(1,4,5,6-tetrahydro-cyclopentapyrazol-3-yl) derivatives, their production, as well as intermediate products for their production, and the use as pharmaceutical agents for treating various diseases are described.

  描述了取代N-(1,4,5,6-四氢环戊吡唑-3-基)衍生物，它们的生产，以及用于它们生产的中间产物，以及作为治疗各种疾病的药用剂的用途。
• Biaryl compositions and methods for modulating a kinase cascade
  申请人：Hangauer G. David

  公开号：US20070015752A1

  公开（公告）日：2007-01-18

  The invention relates to compounds and methods for modulating one or more components of a kinase cascade.

  该发明涉及化合物和方法，用于调节激酶级联中的一个或多个组分。