5-羟基-2-硝基苯甲酸甲酯 | 59216-77-2

• 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: 5-羟基-2-硝基苯甲酸甲酯
• 英文名称: methyl 5-hydroxy-2-nitro-benzoate
• 英文别名: Methyl 5-hydroxy-2-nitrobenzoate
• CAS: 59216-77-2
• 化学式: C₈H₇NO₅
• mdl: MFCD00100487
• 分子量: 197.147
• InChiKey: VYLLCOXNYMTKMD-UHFFFAOYSA-N

物化性质

• 熔点：
  114-115 °C
• 沸点：
  381.8±27.0 °C(Predicted)
• 密度：
  1.432±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 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

• 海关编码：
  2918290000

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 5-hydroxy-2-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 5-hydroxy-2-nitrobenzoate
CAS number: 59216-77-2

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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, refrigerated.
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: 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：

  5-羟基-2-硝基苯甲酸甲酯 在 palladium on activated charcoal 氢气 、 potassium carbonate 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 20.0~100.0 ℃ 、101.33 kPa 条件下， 反应 3.5h， 生成 2-氨基-5-((3-(三氟甲基)吡啶-2-基)氧基)苯甲酸甲酯
  参考文献：
  名称：

  Viral Polymerase Inhibitors

  摘要：

  式I的化合物： 其中X，R2，R3，R5和R6如本文所定义，可用作乙型肝炎病毒NS5B聚合酶的抑制剂。

  公开号：

  US20080045516A1
• 作为产物：
  描述：

  5-氯-2-硝基苯甲酸 在 氯化亚砜 、 potassium hydroxide 作用下， 以 水 为溶剂， 反应 29.0h， 生成 5-羟基-2-硝基苯甲酸甲酯
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS, PROCESS FOR PREPARATION OF THE SAME AND USE THEREOF

  摘要：

  本发明提供了一种由公式（I）表示的杂环化合物，其立体异构体，或其药用可接受的盐，其药物组合物，以及它们用于制备预防或治疗中枢神经系统疾病的药物。

  公开号：

  US20170158680A1

文献信息

• [EN] NEOSEPTINS: SMALL MOLECULE ADJUVANTS<br/>[FR] NÉOSEPTINES : PETITS ADJUVANTS MOLÉCULAIRES
  申请人：SCRIPPS RESEARCH INST

  公开号：WO2014131023A1

  公开（公告）日：2014-08-28

  A MD-2:TLR4 complex agonist compound is disclosed whose structure corresponds to Formula (I), as defined within. Also disclosed are a method of its preparation and use, as well as a pharmaceutical composition containing the same.

  揭示了一种MD-2:TLR4复合物激动剂化合物，其结构对应于所定义的公式（I）。还公开了其制备和使用方法，以及含有该化合物的药物组合物。
• [EN] INHIBITORS OF ACETYL-COA CARBOXYLASE<br/>[FR] INHIBITEURS DE L'ACÉTYL-COA CARBOXYLASE
  申请人：FOREST LAB HOLDINGS LTD

  公开号：WO2010127208A1

  公开（公告）日：2010-11-04

  The present invention relates to compounds that act as acetyl-CoA carboxylase (ACC) inhibitors. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为乙酰辅酶A羧化酶（ACC）抑制剂的化合物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• NITROGEN CONTAINING HETEROARYL COMPOUNDS
  申请人：Bleicher Konrad

  公开号：US20110306589A1

  公开（公告）日：2011-12-15

  The invention is concerned with novel nitrogen-containing heteroaryl compounds of formula (I) wherein A 1 , A 2 , R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as therapeutics.

  这项发明涉及一种新颖的含氮杂环芳基化合物，其化学式为（I），其中A1、A2、R1、R2、R3、R4、R5和R6如描述和索赔中所定义，并且其生理上可接受的盐和酯。这些化合物抑制PDE10A并可用作治疗药物。
• [EN] PIPERIDINE AMIDES AS MODULATORS OF THE GHRELIN RECEPTOR<br/>[FR] PIPÉRIDINE-AMIDES EN TANT QUE MODULATEURS DU RÉCEPTEUR DE LA GHRÉLINE
  申请人：PROSIDION LTD

  公开号：WO2011117254A1

  公开（公告）日：2011-09-29

  Compounds of formula (I) or pharmaceutically acceptable salts thereof, are useful for the treatment of diabetes and obesity.

  化合物的结构式（I）或其药学上可接受的盐，可用于治疗糖尿病和肥胖。
• [EN] NITROGEN CONTAINING HETEROARYL COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROARYLES CONTENANT DE L'AZOTE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011154327A1

  公开（公告）日：2011-12-15

  The invention is concerned with novel nitrogen-containing heteroaryl compounds of formula (I) wherein A1, A2, (a), R1, R2, R3, R4, R5 and R6 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as medicaments.

  这项发明涉及一种新颖的含氮杂环化合物，其化学式为（I），其中A1、A2、（a）、R1、R2、R3、R4、R5和R6的定义如描述和索赔中所述，以及其生理上可接受的盐和酯。这些化合物抑制PDE10A，可用作药物。