2,4-二甲氧基-[1,1-联苯]-4-羧酸 | 108474-22-2

• 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: 2,4-二甲氧基-[1,1-联苯]-4-羧酸
• 英文名称: 2',4'-dimethoxy-biphenyl-4-carboxylic acid
• 英文别名: 2',4'-Dimethoxy-biphenyl-4-carbonsaeure；4-(2,4-dimethoxyphenyl)benzoic Acid
• CAS: 108474-22-2
• 化学式: C₁₅H₁₄O₄
• mdl: MFCD04117423
• 分子量: 258.274
• InChiKey: XVVFNXGUNVVYOR-UHFFFAOYSA-N

物化性质

• 沸点：
  408.5±40.0 °C(Predicted)
• 密度：
  1.199±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.133
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2922299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(2,4-Dimethoxyphenyl)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-(2,4-Dimethoxyphenyl)benzoic acid
CAS number: 108474-22-2

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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: C15H14O4
Molecular weight: 258.3

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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：

  2,4-二甲氧基-[1,1-联苯]-4-羧酸 在 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 sodium hydroxide 、 molecular sieve 、 草酰氯 、 硫化氢 、 ammonium acetate 、 三乙胺 、 N,N-二甲基甲酰胺 、 碘甲烷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.67h， 生成 (E)-(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(2',4'-dimethoxy-biphenyl-4-carbonyl)-amino]-5-phenyl-pent-4-enoic acid methyl ester
  参考文献：
  名称：

  Identification and Initial Structure−Activity Relationships of a Novel Class of Nonpeptide Inhibitors of Blood Coagulation Factor Xa

  摘要：

  The discovery and some of the basic structure-activity relationships of a series of novel nonpeptide inhibitors of blood coagulation Factor Xa is described. These inhibitors are functionalized p-alanines, exemplified by 2a. Docking experiments placing 2a in the active site of Factor Xa implied that the Most expeditious route to enhancing in vitro potency was to modify the group occupying the S3 site of the enzyme. Increasing the hydrophobic contacts between the inhibitor and the enzyme in this region led to 8, which has served as the prototype for this series. In addition, an enantioselective synthesis of these substituted p-alanines was also developed.

  DOI：

  10.1021/jm970482y
• 作为产物：
  描述：

  2,4-二甲氧基溴苯 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium hydroxide 、 正丁基锂 、 二异丁基氢化铝 、 zinc(II) chloride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 2,4-二甲氧基-[1,1-联苯]-4-羧酸
  参考文献：
  名称：

  Identification and Initial Structure−Activity Relationships of a Novel Class of Nonpeptide Inhibitors of Blood Coagulation Factor Xa

  摘要：

  The discovery and some of the basic structure-activity relationships of a series of novel nonpeptide inhibitors of blood coagulation Factor Xa is described. These inhibitors are functionalized p-alanines, exemplified by 2a. Docking experiments placing 2a in the active site of Factor Xa implied that the Most expeditious route to enhancing in vitro potency was to modify the group occupying the S3 site of the enzyme. Increasing the hydrophobic contacts between the inhibitor and the enzyme in this region led to 8, which has served as the prototype for this series. In addition, an enantioselective synthesis of these substituted p-alanines was also developed.

  DOI：

  10.1021/jm970482y

文献信息

• A Linker for the Solid-Phase Synthesis of Hydroxamic Acids and Identification of HDAC6 Inhibitors
  作者：Claus G. Bang、Jakob F. Jensen、Emil O’Hanlon Cohrt、Lasse B. Olsen、Saba G. Siyum、Kim T. Mortensen、Tine Skovgaard、Jens Berthelsen、Liang Yang、Michael Givskov、Katrine Qvortrup、Thomas E. Nielsen

  DOI：10.1021/acscombsci.7b00068

  日期：2017.10.9

  readily available and nonintegral hydroxylamine linkers for the routine solid-phase synthesis of hydroxamic acids. The developed protocols enable the efficient synthesis and release of a wide range of hydroxamic acids from various resins, relying on high control and flexibility with respect to reagents and synthetic processes. A trityl-based hydroxylamine linker was used to synthesize a library of peptide

  我们在此提出了广泛有用的，容易获得的和非整体的羟胺连接基，用于羟肟酸的常规固相合成。所开发的方案能够有效地从各种树脂合成和释放各种异羟肟酸，这取决于试剂和合成方法的高度控制和灵活性。基于三苯甲基的羟胺接头用于合成肽异羟肟酸的文库。使用基于化学发光的测定法检查了化合物对7种HDAC酶亚型的抑制作用。
• Solid-phase Suzuki cross-coupling reactions using a phosphine ligand based on a phospha-adamantane framework
  作者：Stephan A. Ohnmacht、Tim Brenstrum、Konrad H. Bleicher、James McNulty、Alfredo Capretta

  DOI：10.1016/j.tetlet.2004.05.110

  日期：2004.7

  The use of a catalyst system based on Pd(2)dba(3.)CHCl(3) and 1,3,5,7-tetramethyl-2,4,8-trioxa-6-phenyl-6-phosphaadamantane allows for Suzuki coupling aryl halides with an array of boronic acids on a solid-phase platform. The reactions can be carried out at room temperature with low palladium loadings in high yields. (C) 2004 Elsevier Ltd. All rights reserved.
• Estrogenic Biphenyls. VII. Preparation and Estrogenic Action of Methoxyl Derivatives of 4-Methoxybiphenyl-4^′-carboxylic Acid
  作者：Takeo Sato

  DOI：10.1246/bcsj.32.1292

  日期：1959.12
• Identification and Initial Structure−Activity Relationships of a Novel Class of Nonpeptide Inhibitors of Blood Coagulation Factor Xa
  作者：Scott I. Klein、Mark Czekaj、Charles J. Gardner、Kevin R. Guertin、Daniel L. Cheney、Alfred P. Spada、Scott A. Bolton、Karen Brown、Dennis Colussi、Christopher L. Heran、Suzanne R. Morgan、Robert J. Leadley、Christopher T. Dunwiddie、Mark H. Perrone、Valeria Chu

  DOI：10.1021/jm970482y

  日期：1998.2.1

  The discovery and some of the basic structure-activity relationships of a series of novel nonpeptide inhibitors of blood coagulation Factor Xa is described. These inhibitors are functionalized p-alanines, exemplified by 2a. Docking experiments placing 2a in the active site of Factor Xa implied that the Most expeditious route to enhancing in vitro potency was to modify the group occupying the S3 site of the enzyme. Increasing the hydrophobic contacts between the inhibitor and the enzyme in this region led to 8, which has served as the prototype for this series. In addition, an enantioselective synthesis of these substituted p-alanines was also developed.