4-硝基-N-甲基-苯磺酰胺 | 6319-45-5

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酸盐/亚磺酸盐
• 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: 4-硝基-N-甲基-苯磺酰胺
• 英文名称: N-methyl-4-nitro-benzenesulfonamide
• 英文别名: 4-nitro-N-methylbenzenesulfonamide；N-methyl-4-nitrobenzene-1-sulfonamide；N-Methyl-4-nitrobenzenesulfonamide
• CAS: 6319-45-5
• 化学式: C₇H₈N₂O₄S
• mdl: MFCD00277214
• 分子量: 216.218
• InChiKey: IHIJFQRUYCEKCZ-UHFFFAOYSA-N

物化性质

• 熔点：
  105-106 °C
• 沸点：
  377.7±44.0 °C(Predicted)
• 密度：
  1.423±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: N-Methyl-4-nitrobenzenesulfonamide
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: N-Methyl-4-nitrobenzenesulfonamide
CAS number: 6319-45-5

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C7H8N2O4S
Molecular weight: 216.2

---

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, sulfur oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-硝基-N-甲基-苯磺酰胺 在 tin(II) chloride dihdyrate 、 potassium carbonate 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 48.5h， 生成 4-amino-N-methyl-N-(prop-2-yn-1-yl)benzenesulfonamide
  参考文献：
  名称：

  基于（苯基脲基）磺酰胺的受体部分的受控锚定：结合位点倍增对络合特性的影响

  摘要：

  受体结构内基于尿素的结合单元的重复不仅导致单体特性倍增。正如光谱研究、UV-Vis 和1 H-NMR 在经典或竞争滴定模式下所证实的那样，与载体的连接将活性部分分配到预先确定整个受体分子功能的相互位置。二价受体形成自我聚集体。具有低磷酸二氢负载量的树突受体提供了与积极的树突效应相关的协同络合模式。在较高的磷酸二氢浓度下，树枝状分支独立作用，结合模式变为 1:1 阴离子：络合位点。尽管存在锚定，但树突受体仍保留了单体的卓越效率和选择性，为可回收受体铺平了道路，这在经济和生态方面都是理想的。

  DOI：

  10.3390/molecules26185670
• 作为产物：
  描述：

  对硝基苯磺酰氯 在 甲胺 作用下， 以 二氯甲烷 为溶剂， 以98%的产率得到4-硝基-N-甲基-苯磺酰胺
  参考文献：
  名称：

  Prodrugs of benzenesulfonamide-containing COX-2 inhibitors

  摘要：

  COX-2抑制剂的前药被描述为在治疗炎症和与炎症相关的疾病方面很有用。

  公开号：

  US05932598A1

文献信息

• [EN] NLRP MODULATORS<br/>[FR] MODULATEURS DE NLRP
  申请人：NOVARTIS INFLAMMASOME RES INC

  公开号：WO2020010140A1

  公开（公告）日：2020-01-09

  In one aspect, compounds of Formula AA, or a pharmaceutically acceptable salt thereof, are featured: or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.

  在一个方面，公式AA的化合物或其药用可接受盐被描述：或其药用可接受盐，其中在公式A中显示的变量可以如本文中的任何地方所定义。
• [EN] EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS<br/>[FR] POTENTIEL THÉRAPEUTIQUE ÉTENDU DANS DES ANTIMICROBIENS À NITROHÉTÉROARYLE
  申请人：UNIV CALIFORNIA

  公开号：WO2014205414A1

  公开（公告）日：2014-12-24

  Disclosed herein are antimicrobial compounds compositions, pharmaceutical compositions, the use and preparation thereof. Some embodiments relate to imidazole, thiazole, and furan derivatives and their use as therapeutic agents.

  本文披露了抗微生物化合物组合物、药物组合物及其使用和制备。一些实施例涉及咪唑、噻唑和呋喃衍生物及其作为治疗剂的用途。
• ‘Aromatic ring umpolung’, a rapid access to the main core of several natural products
  作者：Kimiaka C. Guérard、Cyrille Sabot、Marc-André Beaulieu、Marc-André Giroux、Sylvain Canesi

  DOI：10.1016/j.tet.2010.03.096

  日期：2010.7

  substituted phenols in the presence of (diacetoxyiodo)benzene promotes the formation of a phenoxenium ion, a very electrophilic species able to react with various nucleophiles leading rapidly to a plethora of different cores present in natural products via several novel oxidative processes. This strategy fits within the concept of ‘aromatic ring umpolung’; in this paper a personal account by our laboratory

  在（二乙酰氧基碘）苯存在下处理各种取代的苯酚会促进苯氧en离子的形成，苯氧en离子是一种非常亲电的物种，能够与各种亲核试剂反应，通过几种新颖的氧化过程迅速导致天然产物中存在过多的不同核心。该策略符合“芳香环保护”的概念；本文描述了我们实验室对此主题的个人描述。
• Pyrazole compounds
  申请人：——

  公开号：US20030060453A1

  公开（公告）日：2003-03-27

  Pharmaceutical compositions and compounds are provided. The compounds of the invention demonstrate anti-proliferative activity, and may promote apoptosis in cells lacking normal regulation of cell cycle and death. In one embodiment of the invention, pharmaceutical compositions of the compounds in combination with a physiologically acceptable carrier are provided. The pharmaceutical compositions are useful in the treatment of hyperproliferative disorders, which disorders include tumor growth, lymphoproliferative diseases, angiogenesis. The compounds of the invention are substituted pyrazoles and pyrazolines.

  提供药物组合物和化合物。发明的化合物显示出抗增殖活性，并且可能促进缺乏正常细胞周期和死亡调控的细胞的凋亡。发明的一个实施例提供了化合物与生理可接受载体组合的药物组合物。该药物组合物可用于治疗过度增殖障碍，包括肿瘤生长、淋巴增殖性疾病、血管生成。发明的化合物是取代吡唑和吡唑啉。
• [EN] PYRROLO[3,2-C]PYRIDIN-4-ONE DERIVATIVES AS PFK INHIBITORS USEFUL FOR THE TREATMENT OF PROTOZOAL INFECTIONS<br/>[FR] DÉRIVÉS DE PYRROLO[3,2-C]PYRIDIN-4-ONE UTILISÉS EN TANT QU'INHIBITEURS DE PFK UTILES POUR LE TRAITEMENT D'INFECTIONS PROTOZOAIRES
  申请人：UNIV COURT UNIV OF EDINBURGH

  公开号：WO2019106368A1

  公开（公告）日：2019-06-06

  The invention described herein relates to compounds of formula I, or salts, hydrates and solvates thereof. (I) In other aspects the invention relates to pharmaceutical compositions comprising compounds defined herein, the use of the compounds defined herein in therapy, including for the treatment of a disease or condition mediated by infection by a protozoal parasite, such as trypanosomiasis.

  本发明涉及公式I的化合物，或其盐、水合物和溶剂合物。在其他方面，该发明涉及包含此处定义的化合物的药物组合物，以及在治疗中使用此处定义的化合物，包括用于治疗由原虫寄生引起的疾病或症状，如锥虫病。

表征谱图