N,N-二甲基-2-硝基甲苯-4-磺酰胺 | 96-57-1

• 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: N,N-二甲基-2-硝基甲苯-4-磺酰胺
• 英文名称: 2-nitro-4-<(N,N-dimethylamino)sulfonyl>toluene
• 英文别名: N,N,4-trimethyl-3-nitrobenzenesulfonamide；4-(N,N-dimethylsulfamoyl)-2-nitrotoluene；N,N-dimethyl-2-nitrotoluene-4-sulfonamide；4,N,N-trimethyl-3-nitro-benzenesulfonamide；2-Nitro-toluol-4-sulfonsaeure-dimethylamid；2-Nitrotoluol-4-sulfondimethylamid；Benzenesulfonamide, N,N,4-trimethyl-3-nitro-
• CAS: 96-57-1
• 化学式: C₉H₁₂N₂O₄S
• mdl: MFCD00129901
• 分子量: 244.271
• InChiKey: HUMQVESBHAREIH-UHFFFAOYSA-N

物化性质

• 熔点：
  86-87 °C
• 沸点：
  367.0±52.0 °C(Predicted)
• 密度：
  1.334±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 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

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Section 1. Identification of the substance
Product Name: N,N,4-trimethyl-3-nitrobenzenesulfonamide
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: N,N,4-trimethyl-3-nitrobenzenesulfonamide
CAS number: 96-57-1

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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: C9H12N2O4S
Molecular weight: 244.3

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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, sulfur 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：

  N,N-二甲基-2-硝基甲苯-4-磺酰胺 在 tin(II) chloride dihdyrate 、 水 、 sodium hydride 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 3.0h， 生成 6-(N,N-dimethylsulfamoyl)-1-hydroxy-1H-indole-2-carboxylic acid
  参考文献：
  名称：

  Synthesis of sulfonamide-containing N-hydroxyindole-2-carboxylates as inhibitors of human lactate dehydrogenase-isoform 5

  摘要：

  N-Hydroxyindole-2-carboxylates possessing sulfonamide-substituents at either position 5 or 6 were designed and synthesized. The inhibitory activities of these compounds against isoforms 1 and 5 of human lactate dehydrogenase were analysed, and K-i values of the most efficient inhibitors were determined by standard enzyme kinetic studies. Some of these compounds displayed state-of-the-art inhibitory potencies against isoform 5 (K-i values as low as 5.6 mu M) and behaved as competitive inhibitors versus both the substrate and the cofactor. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.031
• 作为产物：
  描述：

  对甲苯磺酰氯 在 硫酸 、 硝酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 2.5h， 生成 N,N-二甲基-2-硝基甲苯-4-磺酰胺
  参考文献：
  名称：

  Synthesis of an unsymmetrical naphthalein indicator dye from an indole-6-sulfonamide

  摘要：

  DOI：

  10.1021/jo00014a053

文献信息

• Palladium- or ruthenium-catalyzed synthesis of 2-phenylindoles
  作者：Taeko Izumi、Toshiko Yokota

  DOI：10.1002/jhet.5570290509

  日期：1992.8

  presence of palladium complex as catalyst. In the reaction, the ruthenium hydride complex showed more effective catalytic activities. 2-Phenylindoles were also prepared from the corresponding α-phenyl-2-aminophenethylalcohols and allyl methyl carbonate by ruthenium-catalyzed cyclization.

  在钯络合物作为催化剂存在下，碳酸烯丙基α-苯基-2-氨基苯乙基碳酸酯进行平稳的脱羧-脱氢反应，以在乙腈中于80°提供2-苯基吲哚衍生物。在反应中，氢化钌络合物显示出更有效的催化活性。还通过钌催化的环化反应由相应的α-苯基-2-氨基苯乙基醇和碳酸烯丙酯制备2-苯基吲哚。
• Benzenesulfonamide derivatives and their use as MEK inhibitors
  申请人：——

  公开号：US20030092748A1

  公开（公告）日：2003-05-15

  1 Benzenesulfonamides of formula (I), in which W is OR 1 , NR 2 OR 1 , NR A R B , NR 2 NR A R B , or NR 2 (CH 2 ) 2-4 NR A R B and the other variables as defined in the claims, are inhibitors of MEK and are effective in the treatment of proliferative diseases, cancer, stroke, heart failure, xenograft rejection, arthritis, cystic fibrosis, hepatomegaly, cardiomegaly, Alzheimer's disease, complications of diabetes, septic shock, and viral infection.

  公式（I）中的苯磺酰胺，其中W为OR1，NR2OR1，NRARB，NR2NRARB或NR2（CH2）2-4NRARBand，其他变量如权利要求中所定义，是MEK的抑制剂，并且在治疗增殖性疾病，癌症，中风，心力衰竭，异种移植排斥，关节炎，囊性纤维化，肝肿大，心脏肥大，阿尔茨海默病，糖尿病并发症，败血症休克和病毒感染方面具有疗效。
• PYRIMIDINE DERIVATIVES AS PI3K INHIBITORS
  申请人：Baker Stewart James

  公开号：US20100016306A1

  公开（公告）日：2010-01-21

  Thienopyrimidines of formula (Ia) or (Ib): wherein R 1 -R 3 have any of the values described herein, and the pharmaceutically acceptable salt thereof have activity as inhibitors of PI3K and may thus be used to treat diseases and disorders arising from abnormal cell growth, function or behaviour associated with PI3 kinase, in particular the p110 delta subtype, such as immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine disorders and neurological disorders. Processes for synthesizing the compounds are also described.

  式(Ia)或(Ib)的噻唑并[3,2-d]嘧啶类化合物：其中R1-R3具有以下任何一种所述的值，以及其药学上可接受的盐具有PI3K抑制剂活性，因此可用于治疗由于PI3激酶异常细胞生长、功能或行为引起的疾病和障碍，特别是p110 delta亚型，例如免疫障碍、心血管疾病、病毒感染、炎症、代谢/内分泌障碍和神经障碍。还描述了合成该化合物的方法。
• 2-MORPHOLIN-4-YL-PYRIMIDINES AS PI3K INHIBITORS
  申请人：Goldsmith Paul John

  公开号：US20100210646A1

  公开（公告）日：2010-08-19

  The invention provides a pyrimidine compound of formula (I): wherein R 1 and R 2 have any of the values defined herein; or a pharmaceutically acceptable salt thereof. These compounds are inhibitors of PI3K and may thus be used to treat diseases and disorders arising from abnormal cell growth, function or behaviour associated with PI3 kinase such as cancer, immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine function disorders and neurological disorders.

  本发明提供了一种嘧啶化合物，其化学式为（I）：其中R1和R2的取值如本文所定义；或其药学上可接受的盐。这些化合物是PI3K的抑制剂，因此可用于治疗由于PI3激酶引起的异常细胞生长、功能或行为所导致的疾病和障碍，如癌症、免疫障碍、心血管疾病、病毒感染、炎症、代谢/内分泌功能障碍和神经障碍。
• PYRIMIDINE DERIVATIVES AS INHIBITORS OF PHOSPHATIDYLINOSITOL-3-KINASE
  申请人：Goldsmith Paul John

  公开号：US20100130496A1

  公开（公告）日：2010-05-27

  The invention provides a pyrimidine compound of formula (I): wherein R 1 , R 2 , and Y have any of the values defined herein; or a pharmaceutically acceptable salt thereof. The compounds are inhibitors of PI3K and may thus be used to treat diseases and disorders arising from abnormal cell growth, function or behaviour associated with PI3 kinase such as cancer, immune disorders, cardiovascular disease, viral infection, inflammation, metabolism/endocrine function disorders and neurological disorders.

  本发明提供了一种嘧啶化合物，其化学式为(I)，其中R1、R2和Y具有本文所定义的任何值；或其药学上可接受的盐。这些化合物是PI3K的抑制剂，因此可用于治疗由PI3激酶引起的异常细胞生长、功能或行为所导致的疾病和障碍，如癌症、免疫障碍、心血管疾病、病毒感染、炎症、代谢/内分泌功能障碍和神经系统疾病。