3-甲氧基-4-硝基苯甲酸甲酯 | 5081-37-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 3-甲氧基-4-硝基苯甲酸甲酯
• 中文别名: 3-甲氧基-4-硝酸苯甲酸甲酯
• 英文名称: methyl 3-methoxy-4-nitrobenzoate
• CAS: 5081-37-8
• 化学式: C₉H₉NO₅
• 分子量: 211.174
• InChiKey: PVVFEPFLFHDHHK-UHFFFAOYSA-N

物化性质

• 熔点：
  86-88°C
• 沸点：
  350.7±27.0 °C(Predicted)
• 密度：
  1.294±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下，该物质保持稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25
• 海关编码：
  2918990090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  常温下应存放在避光、阴凉干燥处，并密封保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-methoxy-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 3-methoxy-4-nitrobenzoate
CAS number: 5081-37-8

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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: C9H9NO5
Molecular weight: 211.2

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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：

  3-甲氧基-4-硝基苯甲酸甲酯 在 铁粉 、 碳酸氢钠 、 氯化铵 、 一水合肼 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 42.0h， 生成 2-methoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
  参考文献：
  名称：

  HETEROARYL DERIVATIVES AND PHARMACEUTICAL COMPOSITION COMPRISING SAME AS ACTIVE INGREDIENT

  摘要：

  本发明涉及一种杂环芳基衍生物和一种包含其作为活性成分的用于预防或治疗癌症的药物组合物，以及根据本发明的一个方面的化合物，其立体异构体，其水合物或其药用可接受的盐抑制激酶，特别是TTK激酶，因此可以显著抑制癌细胞的增殖，因此，可以有效地用作预防或治疗癌症的药物组合物。

  公开号：

  EP3915986A1
• 作为产物：
  描述：

  5-甲基-2-硝基苯甲醚 在 potassium permanganate 、 三氟化硼 、 碳酸氢钠 作用下， 以 水 为溶剂， 反应 16.0h， 生成 3-甲氧基-4-硝基苯甲酸甲酯
  参考文献：
  名称：

  Towards New Iron(III) Chelators: Synthesis and Complexing Ability of a Water-Soluble Tripodal Ligand Based on 2,2′-Dihydroxybiphenyl Subunits

  摘要：

  DOI：

  10.1002/(sici)1099-0682(199805)1998:5<613::aid-ejic613>3.0.co;2-l

文献信息

• PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS
  申请人：Arora Nidhi

  公开号：US20120015962A1

  公开（公告）日：2012-01-19

  Compounds of the formula I or II: wherein X, m, Ar, R 1 and R 2 are as defined herein. The subject compounds are useful for treatment of IRAK-mediated conditions.

  式I或II的化合物： 其中X，m，Ar，R1和R2如本文所定义。所述化合物对于治疗IRAK介导的疾病是有用的。
• Synthesis and Biological Evaluation of Cystobactamid 507: A Bacterial Topoisomerase Inhibitor from Cystobacter sp.
  作者：Andreas Kirschning、María Moreno、Walid Elgaher、Jennifer Herrmann、Nadin Schläger、Mostafa Hamed、Sascha Baumann、Rolf Müller、Rolf Hartmann

  DOI：10.1055/s-0034-1380509

  日期：——

  total synthesis of cystobactamid 507, a member of a class of new natural products with strong inhibitory activity towards bacterial topoisomerases, is reported. Synthetic key challenges are the central tetrasubstitued arene and the low chemical reactivity of anilines and ortho-phenolic and isopropoxy-substituted benzoic acids. Biological evaluations demonstrate that cystobactamid 507 inhibits several

  据报道，cystobactamid 507 是一类对细菌拓扑异构酶具有强抑制活性的新型天然产物的成员，首次全合成。合成的关键挑战是中心四取代芳烃以及苯胺和邻苯酚和异丙氧基取代苯甲酸的低化学反应性。生物学评估表明，cystobactamid 507 可抑制多种革兰氏阳性病原体，但其浓度明显低于该天然产物家族中较大成员所描述的浓度。
• CYSTOBACTAMIDES
  申请人：HELMHOLTZ-ZENTRUM FÜR INFEKTIONSFORSCHUNG GMBH

  公开号：US20160145304A1

  公开（公告）日：2016-05-26

  The present invention provides cystobactamides of formula (I) and the use thereof for the treatment or prophylaxis of bacterial infections:

  本发明提供了式（I）的囊胞菌素及其用于治疗或预防细菌感染的用途：
• Synthesis of the γ-Secretase Modulator MK-8428
  作者：Steven P. Miller、William J. Morris、Robert K. Orr、Jeffrey Eckert、Jay Milan、Mathew Maust、Cameron Cowden、Jian Cui

  DOI：10.1021/acs.joc.6b02979

  日期：2017.3.17

  The synthesis of the γ-secretase modulator MK-8428 (1) is described. The synthesis is highlighted by an enzyme-catalyzed reaction to access 3,4,5-trifluoro-(S)-phenylglycine, a 1-pot activation/displacement/deprotection sequence to introduce the aminooxy functionality and a dehydrative intramolecular cyclization under mild conditions to form the oxadiazine heterocycle of 1. In situ reaction monitoring

  描述了γ-分泌酶调节剂MK-8428（1）的合成。通过酶催化反应获得3,4,5-三氟-（S）-苯基甘氨酸，1罐活化/置换/去保护序列以引入氨氧基官能团和在温和条件下脱水脱水分子内环化反应来突出合成形成1的恶二嗪杂环。采用原位反应监测来了解水在1罐活化/置换/去保护序列中形成甲磺酸酯期间的有害作用。
• Process for the preparation of nonpeptide substituted spirobenzoazepine derivatives
  申请人：——

  公开号：US20040259857A1

  公开（公告）日：2004-12-23

  Novel spirobenzoazepine compounds, novel processes for the preparation of nonpeptide substituted spirobenzoazepine derivatives, and novel processes for the preparation of intermediates in the preparation of such derivatives. Novel intermediates in the preparation of nonpeptide substituted spirobenzoazepine derivatives.

  新型螺合苯并氮杂环庚烷化合物，用于制备非肽替代螺合苯并氮杂环庚烷衍生物的新工艺，以及用于制备这类衍生物制备中间体的新工艺。用于制备非肽替代螺合苯并氮杂环庚烷衍生物的新中间体。

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