2-硝基-5-氟苯甲酰胺 | 77206-97-4

• 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-硝基-5-氟苯甲酰胺
• 英文名称: 5-fluoro-2-nitrobenzamide
• 英文别名: 2-nitro-5-fluorobenzamide
• CAS: 77206-97-4
• 化学式: C₇H₅FN₂O₃
• 分子量: 184.127
• InChiKey: FIAHHCYZKNNOQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  88.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下应存放在干燥密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-2-nitrobenzamide
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: 5-Fluoro-2-nitrobenzamide
CAS number: 77206-97-4

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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: C7H5FN2O3
Molecular weight: 184.1

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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, hydrogen fluoride.

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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-硝基-5-氟苯甲酰胺 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 反应 1.0h， 生成 2-amino-5-(dimethylamino)benzamide
  参考文献：
  名称：

  2-((3,5-二硝基苯甲基)硫代)喹唑啉酮：由脱氮黄素 (F420) 依赖性硝基还原酶 (Ddn) 激活的有效抗分枝杆菌药物

  摘要：

  交换先前合成但尚未公开的 5-cyano-4-(methylthio)-2-arylpyrimidin-6-ones 4 的 2 和4位取代基、闭环和进一步优化导致鉴定出有效的抗结核药物 2-硫代喹唑啉酮26。结构-活性关系（SAR）研究表明，两个间硝基取代基在抗结核活性中发挥着至关重要的作用，而在喹唑啉酮核心上引入极性取代基可以减少牛血清白蛋白（BSA）的结合（ 63c，63d）。虽然大多数测试的喹唑啉酮类化合物没有表现出针对 MRC-5 的细胞毒性，但通过 Ames 测试发现最有效的化合物26具有诱变性。该类似物对结核分枝杆菌胸苷酸激酶（3-氰基吡啶酮的靶标，位于当前类似物的基础上）表现出中等的抑制效力，表明本发明的S-取代的硫代喹唑啉酮的全细胞抗分枝杆菌活性可能是由于调节替代或额外目标。观察到受辅因子 F 420生物合成 ( fbiC )、辅因子还原 ( fgd ) 或去氮黄素依赖性硝基还原酶活性

  DOI：

  10.1021/acs.jmedchem.0c01374
• 作为产物：
  描述：

  间氟苯甲酸 在 氯化亚砜 、 硫酸 、 氨 、 硝酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 2-硝基-5-氟苯甲酰胺
  参考文献：
  名称：

  2-((3,5-二硝基苯甲基)硫代)喹唑啉酮：由脱氮黄素 (F420) 依赖性硝基还原酶 (Ddn) 激活的有效抗分枝杆菌药物

  摘要：

  交换先前合成但尚未公开的 5-cyano-4-(methylthio)-2-arylpyrimidin-6-ones 4 的 2 和4位取代基、闭环和进一步优化导致鉴定出有效的抗结核药物 2-硫代喹唑啉酮26。结构-活性关系（SAR）研究表明，两个间硝基取代基在抗结核活性中发挥着至关重要的作用，而在喹唑啉酮核心上引入极性取代基可以减少牛血清白蛋白（BSA）的结合（ 63c，63d）。虽然大多数测试的喹唑啉酮类化合物没有表现出针对 MRC-5 的细胞毒性，但通过 Ames 测试发现最有效的化合物26具有诱变性。该类似物对结核分枝杆菌胸苷酸激酶（3-氰基吡啶酮的靶标，位于当前类似物的基础上）表现出中等的抑制效力，表明本发明的S-取代的硫代喹唑啉酮的全细胞抗分枝杆菌活性可能是由于调节替代或额外目标。观察到受辅因子 F 420生物合成 ( fbiC )、辅因子还原 ( fgd ) 或去氮黄素依赖性硝基还原酶活性

  DOI：

  10.1021/acs.jmedchem.0c01374
• 作为试剂：
  描述：

  5-氟-2-硝基苯甲酸 、 二氯甲烷 、 草酰氯 、 N,N-二甲基甲酰胺 在 二氯甲烷 、 氨 、 2-硝基-5-氟苯甲酰胺 作用下， 反应 18.0h， 以This resulted in 20 g (80%) of 5-fluoro-2-nitrobenzamide as a yellow solid的产率得到2-硝基-5-氟苯甲酰胺
  参考文献：
  名称：

  Tetrahydroisoquinolin-2-yl-(quinazolin-4-yl)methanone compounds

  摘要：

  本文描述了由公式（I）表示的四氢异喹啉-2-基-（喹唑啉-4-基）甲酮衍生物，其药理学上可接受的盐以及含有这些化合物的组合物。还描述了通过给予这些化合物治疗过度增生性疾病的方法。还描述了用于制备四氢异喹啉-2-基-（喹唑啉-4-基）甲酮化合物的1,2,3,4-四氢异喹啉衍生物。

  公开号：

  US09193707B2

文献信息

• [EN] INDAZOLINONE COMPOSITIONS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSITIONS INDAZOLINONES UTILES EN TANT QU'INHIBITEURS DES KINASES
  申请人：VERTEX PHARMA

  公开号：WO2004037814A1

  公开（公告）日：2004-05-06

  The present invention provides compounds of formula (I): These compounds, and pharmaceutically acceptable compositions thereof, are useful generally as kinase inhibitors, particularly as inhibitors of PRAK, GSK3, ERK2, CDK2, MK2, SRC, SYK, and Aurora-2. Accordingly, compounds and compositions of the invention are useful for treating or lessening the severity of a variety of disorders, including, but not limited to, heart disease, diabetes, Alzheimer's disease, immunodeficiency disorders, inflammatory diseases, allergic diseases, autoimmune diseases, destructive bone disorders such as osteoporosis, proliferative disorders, infectious diseases and viral diseases.

  本发明提供了式(I)的化合物：这些化合物及其药学上可接受的组合物通常用作激酶抑制剂，特别是作为PRAK、GSK3、ERK2、CDK2、MK2、SRC、SYK和Aurora-2的抑制剂。因此，本发明的化合物和组合物可用于治疗或减轻各种疾病的严重程度，包括但不限于心脏病、糖尿病、阿尔茨海默病、免疫缺陷病、炎症性疾病、过敏性疾病、自身免疫疾病、破坏性骨疾病如骨质疏松症、增生性疾病、传染病和病毒性疾病。
• Di-substituted maleic amide linker for antibody drug conjugating and preparation method and use thereof
  申请人：Mabwell (shanghai) Bioscience Co., Ltd.

  公开号：US10987430B2

  公开（公告）日：2021-04-27

  Provided in the present invention are a di-substituted maleic amide linker conjugated to an antibody and a preparation method and use thereof. In particular, the present invention conjugates a strongly cytotoxic active substance to a biomacromolecule through a class of new linkers. The class of linkers can selectively act simultaneously with disulphide chains, so as to greatly improve the substance homogeneity of a conjugate. The conjugate prepared by the linker of the present invention has a high inhibitory activity on a cell strain expressing the corresponding antigen. Also provided is a method for preparing the above-mentioned conjugate and the use.

  本发明提供了一种二取代马来酰胺连接物与抗体结合的制备方法及其用途。具体而言，本发明通过一类新连接物将一种强烈细胞毒活性物质与生物大分子结合。这类连接物可以与二硫键同时选择性地作用，从而极大地提高结合物质的均一性。本发明连接物制备的结合物对表达相应抗原的细胞株具有高抑制活性。还提供了制备上述结合物的方法和用途。
• [EN] AMINOALCOHOL DERIVATIVES<br/>[FR] DÉRIVÉS D'AMINOALCOOLS
  申请人：ASTELLAS PHARMA INC

  公开号：WO2005110981A1

  公开（公告）日：2005-11-24

  The present invention relates to a compound formula[I]: wherein X is bond or -O-, R1 is formula[A] or formula [B] in which R5, R6 and R7 are each as defined in the description, R2 is hydrogen or lower alkyl, R3 is hydrogen or an amino protective group , R4 is formula[C], [D] or [E] in which R8, R9, R10, R11, R12, R13 and R16 are each as defined in the description, and R14 and R15 are each independently hydrogen or lower alkyl, or a prodrug thereof or a salt thereof. The compound [I] of the present invention and pharmaceutically acceptable salts thereof are useful for the prophylactic and/or the therapeutic treatment of overactive bladder, micturiation disorder and the like.

  本发明涉及一种化合物公式[I]：其中X是键或-O-，R1是公式[A]或公式[B]，其中R5、R6和R7如描述中所定义，R2是氢或低碳基，R3是氢或氨基保护基，R4是公式[C]、[D]或[E]，其中R8、R9、R10、R11、R12、R13和R16如描述中所定义，R14和R15各自独立地是氢或低碳基，或其前药或盐。本发明的化合物[I]及其药学上可接受的盐对于预防和/或治疗过度活跃膀胱、排尿障碍等方面是有用的。
• [EN] CONDENSED AZINE - DERIVATIVES FOR THE TREATMENT OF DISEASES RELATED TO THE ACETYLCHOLINE RECEPTOR<br/>[FR] DÉRIVÉS CONDENSÉS D'AZINE POUR LE TRAITEMENT DE MALADIES LIÉES AUX RÉCEPTEURS DE L'ACÉTYLCHOLINE
  申请人：ORGANON NV

  公开号：WO2011045258A1

  公开（公告）日：2011-04-21

  The present invention relates to a heterocyclic derivative of formula (I) wherein the variables are as defined in the specification or to a pharmaceutically acceptable salt or solvate thereof. The present invention further relates to pharmaceutical compositions comprising said heterocyclic derivatives and to their use in therapy, for instance in the treatment or prevention of disorders mediated by nicotinic acetylcholine receptors, such as schizophrenia and Alzheimer's disease.

  本发明涉及式(I)的杂环衍生物，其中变量如规范中所定义，或其药用可接受盐或溶剂。本发明还涉及包含所述杂环衍生物的药物组合物，以及它们在治疗中的应用，例如在治疗或预防由尼古丁乙酰胆碱受体介导的疾病，如精神分裂症和阿尔茨海默病。
• Nitrophenylaziridine compounds and their use as prodrugs
  申请人：Auckland Uniservices Limited

  公开号：US06517836B1

  公开（公告）日：2003-02-11

  A range of aziridin-1-yl nitrobenzamides are provided for use as prodrugs in conjunction with nitroreductase (NR) enzymes. The amides may have 1 or 2-substituents which may be bulky and polar. For example, 5-(aziridin-1-yl)-N-[2-(4-morpholino)ethyl]-2,4-dinitrobenzamide of Formula (A) was found to be highly active against all NR+ cell lines tested.

  提供了一系列的环氧乙烷-1-基硝基苯酰胺作为前药，与硝基还原酶（NR）酶一起使用。这些酰胺可能具有1个或2个取代基，这些取代基可能是庞大且极性的。例如，发现Formula（A）的5-(环氧乙烷-1-基)-N-[2-(4-吗啉基)乙基]-2,4-二硝基苯酰胺对所有经过测试的NR+细胞系具有很高的活性。