4-丁基苯磺酰胺 | 1135-00-8

• 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-丁基苯磺酰胺
• 中文别名: 4-正丁基苯磺胺
• 英文名称: (4-n-butylbenzene)sulfonamide
• 英文别名: 4-butylbenzene-1-sulfonamide；4-butylbenzenesulfonamide；p-butylphenyl sulfonamide
• CAS: 1135-00-8
• 化学式: C₁₀H₁₅NO₂S
• 分子量: 213.301
• InChiKey: IWEMSJAOIKQBBZ-UHFFFAOYSA-N

物化性质

• 熔点：
  93 °C
• 沸点：
  354.0±35.0 °C(Predicted)
• 密度：
  1.157±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格正确使用和储存，则不会发生分解，并且目前没有已知的危险反应，应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2935009090
• 储存条件：
  请将贮藏器密封并存放在阴凉、干燥处，同时确保工作环境有良好的通风或排气设施。

SDS

Name:	4-Butylbenzene-1-sulfonamide 97% Material Safety Data Sheet
Synonym:
CAS:	1135-00-8

Section 1 - Chemical Product MSDS Name:4-Butylbenzene-1-sulfonamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1135-00-8	4-Butylbenzene-1-sulfonamide	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1135-00-8: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 93 - 95 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H15NO2S
Molecular Weight: 213.3

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1135-00-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Butylbenzene-1-sulfonamide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 1135-00-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1135-00-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1135-00-8 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-丁基苯磺酰胺 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  亚氨基双膦到（非）对称二膦胺配体：金属诱导合成二磷镍配合物及其在乙烯低聚反应中的应用

  摘要：

  我们描述了一系列基于磺酰氨基部分的新型亚氨基双膦配体的合成 [(R1SON)-N-2=P(R-2)(2)-P(R-3)(2)]。这些分子在镍存在下通过金属诱导的 PP 键断裂重新排列，产生对称和非对称二膦胺镍配合物，通式为 Ni{[P(R-2)(2)]N(SO2R1)P(R-3) )(2)}Br-2。复合物可以分离并且非常稳定。在被 MAO 活化后，这些配合物将乙烯低聚成小链低聚物（主要是 C-4-C-8），并具有高生产率。观察到乙烯与丁烯的快速共二聚反应令人惊讶，导致支链 C-6 产物的含量高。

  DOI：

  10.1002/ejic.201402430
• 作为产物：
  描述：

  丁苯 在 ammonium hydroxide 、 硫酸 、 三氯氧磷 作用下， 以 (2S)-N-methyl-1-phenylpropan-2-amine hydrate 、 异丙醇 为溶剂， 生成 4-丁基苯磺酰胺
  参考文献：
  名称：

  Process for the production of benzenesulfonamides

  摘要：

  该过程包括将R-苯、硫酸和氧化亚磷酰相互作用的两个步骤，以获得4-R-苯磺酰氯，并对该磺酰氯进行酰胺化以产生4-R-苯磺酰胺。

  公开号：

  US04874894A1

文献信息

• Cu(II)-Mediated Cross-Dehydrogenative Coupling of Indolines with Sulfonamides, Carboxamides, and Amines
  作者：Mohit Kumar、Raziullah、Afsar Ali Khan、Ashfaq Ahmad、Himangsu Sekhar Dutta、Ruchir Kant、Dipankar Koley

  DOI：10.1021/acs.joc.9b01893

  日期：2019.11.1

  A facile and efficient Cu-mediated protocol for the cross-dehydrogenative coupling of indoline with sulfonamides, carboxamides, and anilines is reported. The reaction takes place through Cu-mediated C7-H activation via a 6-membered metallacycle to afford the amide and amine derivatives in good yields with a wide range of functional group tolerance. The importance of the protocol has been demonstrated

  报道了一种简单有效的Cu介导的方案，用于吲哚啉与磺酰胺，羧酰胺和苯胺的交叉脱氢偶联。该反应通过六元金属环通过Cu介导的C7-H活化而发生，以高收率提供酰胺和胺衍生物，且具有宽泛的官能团耐受性。已通过合成抗增殖剂ER-67836证明了该协议的重要性。
• Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds
  作者：Jakob S. Pallesen、Dilip Narayanan、Kim T. Tran、Sara M. Ø. Solbak、Giuseppe Marseglia、Louis M. E. Sørensen、Lars J. Høj、Federico Munafò、Rosa M. C. Carmona、Anthony D. Garcia、Haritha L. Desu、Roberta Brambilla、Tommy N. Johansen、Grzegorz M. Popowicz、Michael Sattler、Michael Gajhede、Anders Bach

  DOI：10.1021/acs.jmedchem.0c02094

  日期：2021.4.22

  Keap1–Nrf2 PPI inhibitors were dissected into 77 fragments in a fragment-based deconstruction reconstruction (FBDR) study and tested in four orthogonal assays. This gave 17 fragment hits of which six were shown by X-ray crystallography to bind in the Keap1 Kelch binding pocket. Two hits were merged into compound 8 with a 220–380-fold stronger affinity (Ki = 16 μM) relative to the parent fragments. Systematic

  靶向核因子类红细胞2相关因子2（Nrf2）和与Kelch样ECH相关蛋白1（Keap1）之间的蛋白相互作用是控制涉及氧化应激疾病的潜在治疗策略。在这里，在基于片段的解构重建（FBDR）研究中，将六类已知的小分子Keap1-Nrf2 PPI抑制剂分解为77个片段，并在四个正交试验中进行了测试。这给出了17个片段命中，其中X射线晶体学显示其中6个在Keap1 Kelch结合袋中结合。相对于亲本片段，两个命中片段以220-380倍的亲和力（K i = 16μM）被合并到化合物8中。系统优化产生了一些与K i有关的新颖类似物值0.04–0.5μM，通过X射线晶体学测定的结合模式，以及增强的微粒体稳定性。这证明了FBDR如何可用于发现新的片段片段，阐明重要的配体-蛋白质相互作用以及鉴定Keap1-Nrf2 PPI的新有效抑制剂。
• Base-Free Production of H₂by Dehydrogenation of Formic Acid Using An Iridium-bisMETAMORPhos Complex
  作者：Sander Oldenhof、Bas de Bruin、Martin Lutz、Maxime A. Siegler、Frederic W. Patureau、Jarl Ivar van der Vlugt、Joost N. H. Reek

  DOI：10.1002/chem.201302230

  日期：2013.8.26

  Erase the base: An iridium complex based on a cooperative ligand that functions as an internal base is reported. This complex can rapidly and cleanly dehydrogenate formic acid in absence of external base, a reaction that is required if formic acid is to be exploited as an energy carrier (see scheme).

  擦除碱基：据报道，一种基于协同配体的铱络合物起着内部碱基的作用。该配合物可以在不存在外部碱的情况下快速，干净地将甲酸脱氢，这是将甲酸用作能量载体时必须进行的反应（请参见方案）。
• Method for inhibiting neoplastic cells with indole derivatives
  申请人：Cell Pathways, Inc.

  公开号：US06410584B1

  公开（公告）日：2002-06-25

  A method for inhibiting neoplastic cells and related conditions by exposing them to substituted indole derivatives.

  通过将其暴露于取代吲哚衍生物中来抑制肿瘤细胞及相关病症的方法。
• [EN] NOVEL N-ACYL-ARYLSULFONAMIDE DERIVATIVES AS AMINOACYL-TRNA SYNTHETASE INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE N-ACYL-ARYLSULFONAMIDE UTILISÉS EN TANT QU'INHIBITEURS D'AMINOACYL-ARNT SYNTHÉTASE
  申请人：LATVIAN INST ORGANIC SYNTHESIS

  公开号：WO2016129983A1

  公开（公告）日：2016-08-18

  The present invention relates to novel N-acyl-diarysulfonamides acting as inhibitors of bacterial aminoacyl-tRNA synthetase. These can be used as medicines or as constituent of medicines for the treatment of bacterial infections.

  本发明涉及作为细菌氨酰-tRNA合成酶抑制剂的新型N-酰基二芳基磺酰胺。这些可以用作药物或药物成分，用于治疗细菌感染。