2-甲氧基-5-硝基苯甲酸 | 40751-89-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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-5-硝基苯甲酸
• 英文名称: 2-methoxy-5-nitrobenzoic acid
• CAS: 40751-89-1
• 化学式: C₈H₇NO₅
• mdl: MFCD00527902
• 分子量: 197.147
• InChiKey: CVZUPRDSNNBZLH-UHFFFAOYSA-N

物化性质

• 熔点：
  155-158℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  92.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温和干燥环境

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Methoxy-5-nitrobenzoic 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-Methoxy-5-nitrobenzoic acid
Ingredient name:
CAS number: 40751-89-1

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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: C8H7NO5
Molecular weight: 197.1

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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：

  2-甲氧基-5-硝基苯甲酸 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-Methoxy-5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]-benzamide
  参考文献：
  名称：

  设计，合成和评估取代的苯基丙酸衍生物作为人过氧化物酶体增殖物激活的受体激活剂。发现有效的人过氧化物酶体增殖物激活受体α亚型选择性激活剂。

  摘要：

  制备取代的苯基丙酸衍生物，作为寻找亚型选择性人过氧化物酶体增殖物激活受体α（PPARalpha）激活剂的一部分。构效关系研究表明，取代基在含有羧基的头部的α位，羧基与中心苯环之间的距离，中心苯环与苯环之间的连接基团的位置和立体化学特征。远端苯环和分子远端疏水尾部的取代基在确定PPAR亚型反式激活的效力和选择性中都起着关键作用。这项研究已导致鉴定出有效和人源的PPARalpha选择性旋光性α-烷基苯基丙酸衍生物，

  DOI：

  10.1021/jm0205144
• 作为产物：
  描述：

  2-甲基-4-硝基苯甲醚 在 permanganate(VII) ion 作用下， 生成 2-甲氧基-5-硝基苯甲酸
  参考文献：
  名称：

  Gibson, Journal of the Chemical Society, 1925, vol. 127, p. 45

  摘要：

  DOI：

文献信息

• [EN] PYRROLE COMPOUNDS FOR THE TREATMENT OF PROSTAGLANDIN MEDIATED DISEASES<br/>[FR] COMPOSES PYRROLIQUES DESTINES AU TRAITEMENT DE MALADIES INDUITES PAR PROSTAGLANDINE
  申请人：GLAXO GROUP LTD

  公开号：WO2003101959A1

  公开（公告）日：2003-12-11

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein A, R1, R2a, R2b, Rx, R8, and R9 are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine, in particular their use in the treatment of prostaglandin mediated diseases such as pain, inflammatory, immunological, bone, neurodegenerative or renal disorder.

  式(I)的化合物或其药学上可接受的衍生物：其中A、R1、R2a、R2b、Rx、R8和R9如规范中所定义，一种制备这种化合物的方法，包括这种化合物的药物组合物以及这种化合物在医学中的用途，特别是它们在治疗前列腺素介导的疾病，如疼痛、炎症、免疫、骨骼、神经退行性或肾脏疾病中的用途。
• [EN] NOVEL COMPOUNDS FOR USE IN CANCER<br/>[FR] NOUVEAUX COMPOSÉS DESTINÉS À ÊTRE UTILISÉS POUR LE CANCER
  申请人：FUNDACION PARA LA INVESTIG MEDICA APLICADA

  公开号：WO2018229139A1

  公开（公告）日：2018-12-20

  It relates to the compounds of formula (I), or their pharmaceutically or veterinary acceptable salts, or their stereoisomers or mixtures of stereoisomers, wherein X, L,R1, R 2, and R 3 are as defined herein, which are cancer cell differentiation inducing agents. It also relates to pharmaceutical or veterinary compositions containing them, and to their use in medicine, in particular in the treatment and/or prevention of cancer, in particular by cell differentiation therapy.

  本发明涉及式(I)的化合物，或其药物或兽药可接受的盐，或其立体异构体或立体异构体混合物，其中X、L、R1、R2和R3如本文所述定义，它们是癌细胞分化诱导剂。本发明还涉及含有它们的药物或兽药组合物，以及它们在医学中的应用，特别是在通过细胞分化疗法治疗和/或预防癌症中的应用。
• Solid-Phase Synthesis of Artificial β-Sheets
  作者：Darren L. Holmes、Eric M. Smith、James S. Nowick

  DOI：10.1021/ja9710971

  日期：1997.8.1

  solid-phase syntheses of artificial β-sheets 1−4, which mimic the structure and hydrogen-bonding patterns of protein β-sheets. In these compounds, molecular templates induce β-sheet structures in attached peptide strands. The templates consist of di- and triurea derivatives, which hold peptide and peptidomimetic strands in proximity, and β-strand mimics, which hydrogen bond to the peptide strands. The syntheses

  本文描述了人工 β-折叠 1-4 的固相合成，它模拟了蛋白质 β-折叠的结构和氢键模式。在这些化合物中，分子模板在附着的肽链中诱导 β-折叠结构。模板由二脲和三脲衍生物组成，它们将肽链和拟肽链保持在附近，以及 β 链模拟物，它们与肽链形成氢键。合成包括在 Merrifield 树脂上构建“下”肽链，连接二脲或三脲模板的二胺或三胺部分，连接“上”肽和拟肽链，以及从树脂上切割所得的人工 β-折叠. 人工 β-折叠是通过 8-13 步从亮氨酸 Merrifield 中制备的，总产率为 33-67%。
• 一类多取代杂环衍生物、其制备方法及其在医药上的应用
  申请人：中国药科大学

  公开号：CN112876482B

  公开（公告）日：2023-07-28

  本发明提供了一类多取代杂环衍生物、其制备方法及其在医药上的应用，属于药物化学技术领域。所述多取代杂环衍生物为通式Ⅰ或Ⅱ所示的化合物、其药学上可接受的盐，或者溶剂化物，本发明的化合物可在蛋白酶水平上抑制mRNA去甲基化酶，用于治疗与mRNA去甲基化酶功能相关的疾病。
• Synthesis of Symmetric Diester-Functionalised Tröger's Base Analogues
  作者：M. Delower H. Bhuiyan、Kai-Xian Zhu、Paul Jensen、Andrew C. Try

  DOI：10.1002/ejoc.201000086

  日期：2010.8

  The yields of ester-functionalised Troger's base analogues are dramatically improved by incorporating an electron-donating group on the aromatic ring and/or enhancing solubility of the aniline unit. In addition to 2,8-diester compounds, 1,7-, 3,9- and 4,10-diester-functionalised Troger's base analogues have been prepared for the first time.

  通过在芳环上加入给电子基团和/或提高苯胺单元的溶解度，酯官能化的 Troger 碱类似物的产率得到显着提高。除了 2,8-二酯化合物外，1,7-、3,9- 和 4,10-二酯官能化的 Troger 碱类似物也是首次制备。