2,3-二甲基苯乙酸 | 30981-98-7

• 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: 2,3-二甲基苯乙酸
• 英文名称: 2,3-dimethylphenylacetic acid
• 英文别名: (2,3-Dimethyl-phenyl)-essigsaeure；2-(2,3-dimethylphenyl)acetic acid
• CAS: 30981-98-7
• 化学式: C₁₀H₁₂O₂
• 分子量: 164.204
• InChiKey: AMPNBNGNPLXMOP-UHFFFAOYSA-N

物化性质

• 熔点：
  116-117°C
• 沸点：
  300.0±11.0 °C(Predicted)
• 密度：
  1.098±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2,3-Dimethylphenylacetic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and 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
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2,3-Dimethylphenylacetic acid
Ingredient name:
CAS number: 30981-98-7

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C10H12O2
Molecular weight: 164.2

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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：

  2,3-二甲基苯乙酸 在 4-二甲氨基吡啶 、 氢溴酸 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 58.5h， 生成 8-(dimethylamino)-7-(2,3-dimethylbenzyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyridine-3-carboxylic acid
  参考文献：
  名称：

  基于结构的抑制剂靶向PrfA（单核细胞增生性李斯特菌的主要毒力调节剂）的设计

  摘要：

  单核细胞增生李斯特菌是一种细菌病原体，可通过转录调节剂PrfA控制其大部分毒力。在这项研究中，我们描述了结构指导的设计和一组基于环稠合的2-吡啶酮杂环的PrfA抑制剂的合成。与以前鉴定的化合物相比，我们最有效的化合物降低了毒力因子的表达，减少了细菌对真核细胞的摄取，并提高了感染单核细胞增生李斯特菌的鸡胚的存活率。晶体结构确定蛋白内“隧道”为主要抑制剂结合位点（A I），这些化合物会参与一个广泛的疏水网络，从而限制了蛋白质形成功能性DNA结合螺旋-转-螺旋（HTH）基序的能力。我们的研究还揭示了HTH母题迄今未曾想到的结构可塑性。总之，我们设计了2-吡啶酮类似物，其具有有效的抗病毒特性，可作为位点A I选择性PrfA抑制剂。

  DOI：

  10.1021/acs.jmedchem.8b00289
• 作为产物：
  描述：

  2,3-二甲基苄基氯 在 氢氧化钾 、 乙醇 作用下， 生成 2,3-二甲基苯乙酸
  参考文献：
  名称：

  Hormonal control of a gene encoding a putative PDR5-like ABC transporter in periwinkle

  摘要：

  ATP binding cassette (ABC) transporters retain increasing attention since their implication in multidrug resistance has been demonstrated in several prokaryotic and eukaryotic cells. Many ARC proteins are known in various organisms but only few in higher plants. We report here on the characterization of a partial 955 bp clone (Cr-ABC1) isolated from a Catharanthus roseus cDNA library, which shows high homology (65% identity) with the TUR2 cDNA previously isolated from the water lens Spirodela polyrrhiza. Accumulation of Cr-ABC1 transcripts in cultured C. roseus cells was enhanced by cytokinin or methyl jasmonate addition to, or auxin suppression from the culture medium. In whole plants, the gene was mainly expressed in flowers.

  DOI：

  10.1080/12538078.2000.10515842

文献信息

• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉ DE TRAITEMENT DU CANCER UTILISANT CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2011123937A1

  公开（公告）日：2011-10-13

  The present teachings provide a compound represented by Strutural Formula (I): or a pharmaceutically acceptable salt thereof. Also described are a pharmaceutical composition and method of use thereof.

  本教学提供了一种由结构式(I)表示的化合物，或其药用可接受的盐。还描述了一种药物组合物及其使用方法。
• Ligand-Enabled C–H Olefination and Lactonization of Benzoic Acids and Phenylacetic Acids via Palladium Catalyst
  作者：Yangyang Wang、Xiaobo Xu、Gaorong Wu、Binghan Pang、Shaowen Liao、Yafei Ji

  DOI：10.1021/acs.orglett.1c04000

  日期：2022.1.28

  A novel ligand propan-2-one O-(p-tolylcarbamoyl) oxime (L7) has been developed to promote C(sp2)–H olefination of benzoic acids and phenylacetic acids via a palladium catalyst. With the subsequent lactonization of the olefinated products through 1,4-addition, highly monoselective cyclic lactone products of benzofuranones and benzopyrones were obtained in moderate to excellent yields. The DFT calculation

  已开发出一种新型配体 propan-2-one O -( p -tolylcarbamoyl) oxime ( L7 ) 以通过钯催化剂促进苯甲酸和苯乙酸的C(sp 2 )-H 烯化。随后通过1,4-加成对烯烃产物进行内酯化，以中等至优异的产率获得苯并呋喃酮和苯并吡喃酮的高单选择性环状内酯产物。DFT计算表明，新型配体propan-2-one O -( p -tolylcarbamoyl) oxime ( L7 ) 可以改善C-H活化反应，优雅地生成环状内酯产物。
• Ester Compounds, Lubricating Oil Compositions Containing Same and Processes for Making Same
  申请人：ExxonMobil Chemical Patents Inc.

  公开号：US20190100710A1

  公开（公告）日：2019-04-04

  This disclosure relates to ester compounds derived from neo-alcohol, lubricating oil base stocks comprising such ester compounds, lubricating oil compositions comprising such ester compounds, and method for making such compounds and/or base stocks. The lubricating oil base stocks comprising the ester compounds exhibit desirable lubricating properties such as polarity and oxidation stability.

  本公开涉及从新醇衍生的酯化合物、包含这种酯化合物的润滑油基础油、包含这种酯化合物的润滑油组合物，以及制备这种化合物和/或基础油的方法。包含这种酯化合物的润滑油基础油具有理想的润滑性能，如极性和氧化稳定性。
• ALKOXY PYRAZOLES AS SOLUBLE GUANYLATE CYCLASE ACTIVATORS
  申请人：BRENNEMAN Jehrod Burnett

  公开号：US20140073629A1

  公开（公告）日：2014-03-13

  The present invention relates to compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 and R 7 are as defined herein. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及公式（I）的化合物及其药用盐，其中R1、R2、R3、R4、R5、R6和R7如本文所定义。该发明还涉及包含这些化合物的药物组合物，使用这些化合物治疗各种疾病和紊乱的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• [EN] 2,3-DIHYDRO-THIAZOLO[3,2-A]PYRIDIN-5-ONE DERIVATIVES, INTERMEDIATES THEREOF, AND THEIR USE AS ANTIBACERIAL AGENTS<br/>[FR] DÉRIVÉS DE 2,3-DIHYDRO-THIAZOLO [3,2-A] PYRIDIN-5-ONE, LEURS INTERMÉDIAIRES ET LEUR UTILISATION COMME AGENTS ANTIBACTÉRIENS
  申请人：QURETECH BIO AB

  公开号：WO2016075296A1

  公开（公告）日：2016-05-19

  The disclosure relates to certain novel substituted ring-fused thiazolino 2- pyridones of Formula I, to processes for preparing such compounds, to their use in treating a bacterial infection such as a Chlamydia infection, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  该披露涉及某些新型取代环融合噻唑烷基吡啶酮化合物，其化学式为I，涉及制备这类化合物的过程，以及它们在治疗细菌感染，如沙眼衣原体感染中的用途，涉及它们的治疗用途方法以及含有它们的药物组合物。