3-甲氧基-5-硝基苯甲酸 | 78238-12-7

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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: 3-甲氧基-5-硝基苯甲酸
• 英文名称: 3-methoxy-5-nitrobenzoic acid
• 英文别名: 3-methoxy 5-nitro benzoic acid；3-nitro-5-methoxybenzoic acid；3-methoxy-5-nitro-benzoic acid；3-methoxy-5-nitrobenzoic acid.
• CAS: 78238-12-7
• 化学式: C₈H₇NO₅
• mdl: MFCD01318045
• 分子量: 197.147
• InChiKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N

物化性质

• 熔点：
  186-189 °C
• 沸点：
  389.5±27.0 °C(Predicted)
• 密度：
  1.430±0.06 g/cm3(Predicted)

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：
  0.125
• 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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,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: 3-Methoxy-5-nitrobenzoic acid
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: 3-Methoxy-5-nitrobenzoic acid
CAS number: 78238-12-7

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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: 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：

  3-甲氧基-5-硝基苯甲酸 在 ammonium hydroxide 、 氯化亚砜 、 N,N-二甲基甲酰胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.5h， 生成 3-甲氧基-5-硝基苯甲腈
  参考文献：
  名称：

  一种3-氰基-5-甲氧基苯-1-磺酰氯的制备工艺

  摘要：

  本发明公开了一种3‑氰基‑5‑甲氧基苯‑1‑磺酰氯的制备工艺。包含以下步骤：以3,5‑二硝基苯甲酸为原料，经取代反应生成3‑甲氧基‑5‑硝基苯甲酸，3‑甲氧基‑5‑硝基苯甲酸经酰胺化反应生成3‑甲氧基‑5‑硝基苯甲酰胺，3‑甲氧基‑5‑硝基苯甲酰胺脱水生成3‑甲氧基‑5‑硝基苯腈，3‑甲氧基‑5‑硝基苯腈经还原反应生成3‑氨基‑5‑甲氧基苯腈，3‑氨基‑5‑甲氧基苯腈经重氮化及磺酰化反应得到目标化合物3‑氰基‑5‑甲氧基苯‑1‑磺酰氯。此路线原料易得、操作条件温和易控，后处理简单，适合工业化生产。

  公开号：

  CN107573264A
• 作为产物：
  描述：

  3,5-二硝基苯甲酸甲酯 在 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 3-甲氧基-5-硝基苯甲酸
  参考文献：
  名称：

  设计，合成和生物学评价米-amidophenol衍生物作为一类新的抗结核剂的†

  摘要：

  一系列的米-amidophenol衍生物（6A-6L，图7a-7Q，图9a，图9b，图12A-12C，14和15），设计并合成。他们的抗结核活性进行了评价在体外对结核分枝杆菌菌株和杆菌H37Ra和H37Rv的临床分离耐多药的结核分枝杆菌菌株。十种化合物在2.5μgmL -1以下对结核分枝杆菌H37Ra表现出最低抑菌浓度（MICs），而6g是活性最高的化合物（MIC = 0.625μgmL -1）。化合物6g和7a还显示出对结核分枝杆菌H37Rv （MIC = 0.39μgmL -1）和几种临床分离的耐多药结核分枝杆菌菌株（MIC = 0.39-3.125μgmL -1）的有效抑制活性。该化合物对正常的革兰氏阳性和革兰氏阴性细菌没有抑制活性。他们表现出对HepG2和RAW264.7细胞系的低细胞毒性。结果表明米-amidophenol作为新的抗结核药物开发有吸引力的支架。

  DOI：

  10.1039/c8md00212f

文献信息

• NOVEL TRICYCLIC DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF, PREPARATION METHOD THEREOF, AND PHARMACEUTICAL COMPOSITION CONTAINING THE SAME
  申请人：Kim Myung-Hwa

  公开号：US20110218193A1

  公开（公告）日：2011-09-08

  The present invention relates to a novel tricyclic derivative with efficient inhibitory activity against poly(ADP-ribose)polymerases (PARP) or pharmaceutically acceptable salts thereof, a preparation method thereof, and a pharmaceutical composition containing the same. The tricyclic derivative of the invention is useful for the prevention or treatment of diseases caused by excess PARP activity, especially neuropathic pain, neurodegenerative diseases, cardiovascular diseases, diabetic nephropathy, inflammatory diseases, osteoporosis, and cancer, by inhibiting the activity of poly(ADP-ribose)polymerases.

  本发明涉及一种新型三环衍生物，具有高效的抑制聚(ADP-核糖)聚合酶（PARP）或其药用可接受盐的活性，以及其制备方法和含有该衍生物的药物组合物。本发明的三环衍生物通过抑制聚(ADP-核糖)聚合酶的活性，对于预防或治疗由过度PARP活性引起的疾病特别有效，包括神经病痛、神经退行性疾病、心血管疾病、糖尿病肾病、炎症性疾病、骨质疏松症和癌症。
• [EN] QUINAZOLINE DERIVATIVES FOR USE AGAINST CANCER<br/>[FR] DERIVES DE QUINAZOLINE A UTILISER CONTRE LE CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2006040526A1

  公开（公告）日：2006-04-20

  The invention concerns quinazoline derivatives of Formula (I) or a pharmaceutically-acceptable salt, solvate or pro-drug thereof, wherein each of p, R1, q, R2, R3, R4, R5, Ring A, X1, R6, r and R7 has any of the meanings defined in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders or in the treatment of disease states associated with angiogenesis and/or vascular permeability.

  本发明涉及式(I)喹唑啉衍生物或其药物可接受的盐、溶剂化物或前药，其中p、R1、q、R2、R3、R4、R5、环A、X1、R6、r和R7各自具有说明书中定义的任何含义；其制备方法、含有它们的药物组合物以及它们在制造用于治疗细胞增殖障碍或治疗与血管生成和/或血管通透性相关的疾病状态的药物中的应用。
• [EN] PHENYL-UREA AND PHENYL-CARBAMATE DERIVATIVES AS INHIBITORS OF PROTEIN AGGREGATION<br/>[FR] DÉRIVÉS DE PHÉNYLURÉE ET DE PHÉNYLCARBAMATE COMME INHIBITEURS D'AGRÉGATION DE PROTÉINE
  申请人：NEUROPORE THERAPIES INC

  公开号：WO2013148365A1

  公开（公告）日：2013-10-03

  The present invention relates to certain phenyl-urea and phenyl-carbamate derivatives, pharmaceutical compositions containing them, and methods of using them, including methods for preventing, reversing, slowing, or inhibiting protein aggregation, and methods of treating diseases that are associated with protein aggregation, including neurodegenerative diseases such as Parkinson's disease, Alzheimer's disease, Lewy body disease, and multiple system atrophy.

  本发明涉及某些苯脲和苯氨基甲酸酯衍生物，含有它们的药物组合物以及使用它们的方法，包括用于预防、逆转、减缓或抑制蛋白质聚集的方法，以及用于治疗与蛋白质聚集相关疾病的方法，包括神经退行性疾病，如帕金森病、阿尔茨海默病、路易体病和多系统萎缩。
• [EN] QUINAZOLINE DERIVATIVES<br/>[FR] DERIVES DE QUINAZOLINE
  申请人：ASTRAZENECA AB

  公开号：WO2006040520A1

  公开（公告）日：2006-04-20

  The invention concerns quinazoline derivatives of Formula (I) or a pharmaceutically-acceptable salt, solvate or pro-drug thereof, wherein each of X1, p, R1, q, R2, R3, R4, R5, Ring A, r and R6 has any of the meanings defined hereinbefore in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders or in the treatment of disease states associated with angiogenesis and/or vascular permeability.

  这项发明涉及式(I)的喹唑啉衍生物或其药用盐、溶剂化合物或前药，其中X1、p、R1、q、R2、R3、R4、R5、环A、r和R6中的每一个在描述中已定义的含义中具有任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱或与血管生成和/或血管通透性相关的疾病状态的药物的用途。
• 作为神经保护剂的药用化合物
  申请人：江苏先声药业有限公司

  公开号：CN104045552B

  公开（公告）日：2019-06-11

  本发明公开了一类作为神经保护剂的药用化合物，其为神经元型一氧化氮合酶‑突触后密度蛋白‑95（nNOS‑PSD95）的解耦联剂，其为具有通式（Ⅰ）苯环衍生物或其药学上可接受的盐。本申请进一步公开了该类化合物的制备方法以及其用于预防和治疗受神经元损伤影响引起的疾病的用途。