2-甲基-4-硝基苯甲酸甲酯 | 62621-09-4

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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-甲基-4-硝基苯甲酸甲酯
• 中文别名: 4-硝基-邻-甲基苯甲酸甲酯
• 英文名称: methyl 2-methyl-4-nitrobenzoate
• 英文别名: 2-methyl-4-nitrobenzoic acid methyl ester
• CAS: 62621-09-4
• 化学式: C₉H₉NO₄
• 分子量: 195.175
• InChiKey: JJHCLPDHYBSSHC-UHFFFAOYSA-N

物化性质

• 熔点：
  74.0 to 78.0 °C
• 沸点：
  315.4±30.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-methyl-4-nitrobenzoate
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: Methyl 2-methyl-4-nitrobenzoate
CAS number: 62621-09-4

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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: C9H9NO4
Molecular weight: 195.2

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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：

  2-甲基-4-硝基苯甲酸甲酯 在 ammonium hydroxide 、 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 四氯化碳 、 乙酸乙酯 为溶剂， 反应 14.0h， 生成 5-氨基-2-甲基异吲哚啉-1-酮
  参考文献：
  名称：

  作为治疗人类乳腺癌的高选择性 mTOR 抑制剂的三取代三嗪的设计、合成、配制和生物评价

  摘要：

  PI3K/mTOR 信号通路的异常激活与多种人类癌症有关。因此，针对mTOR的抑制剂的开发引起了人们的广泛关注。在本研究中，我们采用基于结构的药物设计策略来发现一种高效且激酶选择性的 mTOR 抑制剂24 ( PT-88 )，其 mTOR 抑制 IC 50值为 1.2 nM，而对另外 195 种激酶没有明显抑制作用。激酶谱筛选。 PT-88对 MCF-7 细胞表现出选择性抑制作用 (IC 50 : 0.74 μM)，对正常细胞具有高生物安全性，其中涉及 mTOR 抑制诱导的自噬。成功封装在脂肪盘制剂中后， PT-88表现出良好的药代动力学和生物安全性，并在MCF-7皮下荷瘤裸鼠模型中发挥了巨大的抗肿瘤作用。我们的研究表明，使用基于结构的药物发现策略发现了一种高度选择性的 mTOR 抑制剂，并为未来的研究和开发提供了一种有前途的抗肿瘤候选药物。

  DOI：

  10.1021/acs.jmedchem.4c00173
• 作为产物：
  描述：

  4-硝基-2-甲苯胺 在 盐酸 、 氯化亚砜 、 硫酸 、 sodium nitrite 作用下， 反应 42.25h， 生成 2-甲基-4-硝基苯甲酸甲酯
  参考文献：
  名称：

  具有旋转受限的谷氨酸或鸟氨酸侧链的5-脱氮叶酸酯类似物：与叶酰聚谷氨酸合成酶的合成和结合相互作用。

  摘要：

  5-脱氮杂戊酰基-L-谷氨酸和（6R，6S）-5-deaza-5,6,7,8-四氢蝶酰基-L-谷氨酸的旋转受限类似物，在酰胺氮和6'-之间具有一碳桥合成了对氨基苯甲酰基部分的位置并作为叶酸聚谷氨酸合成酶（FPGS）的底物进行了测试，叶酸是谷氨酸代谢中的关键酶，是经典抗叶酸药物治疗效果和选择性的重要决定因素。还合成了相应的5-脱氮杂戊酰基-L-鸟氨酸和（6R，6S）-5-deaza-5,6,7,8-四氢蝶酰基-L-鸟氨酸的桥接类似物作为潜在的抑制剂。L-谷氨酸二乙酯与2-溴甲基-4-硝基苯甲酸甲酯缩合，然后催化还原硝基，与2-乙酰氨基-6-甲酰基吡啶基还原偶合[2，3-d]嘧啶-4（3H）-在二甲基氨基硼烷存在下，用HBr / AcOH酸解生成2-L- [5- [N-（2-乙酰氨基-4（3H）-氧吡咯并] [2，3 -d]嘧啶-6-基）甲氨基] -2，3-二氢-1-氧代-2（1H）-异吲哚基

  DOI：

  10.1021/jm9807205

文献信息

• [EN] MACROCYCLIC FACTOR VIIA INHIBITORS<br/>[FR] INHIBITEURS MACROCYCLIQUES DU FACTEUR VIIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013184734A1

  公开（公告）日：2013-12-12

  The present invention provides compounds of Formula (I): as defined in the specification and compositions comprising any of such novel compounds. These compounds are Factor VIIa inhibitors which may be used as medicaments.

  本发明提供了如规范中定义的Formula (I)的化合物，以及包含任何此类新化合物的组合物。这些化合物是Factor VIIa抑制剂，可用作药物。
• IRAK DEGRADERS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20190192668A1

  公开（公告）日：2019-06-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• LANTHANIDE CLUSTERS AND METHODS OF USE THEREOF
  申请人：YEDA RESEARCH AND DEVELOPMENT CO. LTD.

  公开号：US20160002269A1

  公开（公告）日：2016-01-07

  The present invention is directed to multinuclear lanthanides chiral clusters, based on phenyl-oxazoline-amide (POxA) ligands, and to methods of use thereof. The chiral clusters of this invention are highly fluorescent with high stability.

  本发明涉及基于苯基-噁唑啉酰胺（POxA）配体的多核镧系手性簇以及其使用方法。本发明的手性簇具有高荧光性能和高稳定性。
• [EN] 2,4-DIAMINO-6,7-DIHYDRO-5H-PYRROLO[2,3]PYRIMIDINE DERIVATIVES AS FAK/Pyk2 INHIBITORS<br/>[FR] DÉRIVÉS DE 2,4-DIAMINO-6,7-DIHYDRO-5H-PYRROLO[2,3]PYRIMIDINE COMME INHIBITEURS DE FAK/PYK2
  申请人：CENTAURUS BIOPHARMA CO LTD

  公开号：WO2012092880A1

  公开（公告）日：2012-07-12

  The invention relates to a novel class of 2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3]pyrimidine derivatives as a FAK and/or Pyk2 inhibitor, to a process for their preparation, and to a composition thereof, as well as to use of the compounds for the inhibiting FAK and/or Pyk2 and method for the treatment of a FAK and/ or Pyk2 mediated disorder or disease.

  这项发明涉及一种新型的2,4-二氨基-6,7-二氢-5H-吡咯并[2,3]嘧啶衍生物，作为FAK和/或Pyk2抑制剂，以及它们的制备方法、组合物，以及利用这些化合物抑制FAK和/或Pyk2并治疗由FAK和/或Pyk2介导的疾病或疾病的方法。
• Pyrrole inhibitors of S-nitrosoglutathione reductase as therapeutic agents
  申请人：N30 Pharmaceuticals, Inc.

  公开号：US09138427B2

  公开（公告）日：2015-09-22

  The present invention is directed to inhibitors of S-nitrosoglutathione reductase (GSNOR), pharmaceutical compositions comprising such GSNOR inhibitors, and methods of making and using the same.

  本发明涉及S-亚硝基谷胱甘肽还原酶（GSNOR）的抑制剂，包括这种GSNOR抑制剂的药物组合物，以及制备和使用这些药物的方法。