2-(叔丁基磺酰基)乙烷硫胺 | 175277-31-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 磺酰类
• 中文名称: 2-(叔丁基磺酰基)乙烷硫胺
• 中文别名: 2-(叔丁磺酰)硫代乙酰胺；2-(叔丁磺酰)硫代乙酰胺(175277-31-3)
• 英文名称: 2-(tert-butylsulfonyl)ethanethioamide
• 英文别名: tert-butylsulfonyl-thioacetamide；2-tert-butylsulfonylethanethioamide
• CAS: 175277-31-3
• 化学式: C₆H₁₃NO₂S₂
• mdl: MFCD00084920
• 分子量: 195.307
• InChiKey: MNLXPMODUGFBAA-UHFFFAOYSA-N

物化性质

• 熔点：
  184 °C
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38

SDS

Name:	2-(tert-Butylsulfonyl)ethanethioamide 97% Material Safety Data Sheet
Synonym:
CAS:	175277-31-3

Section 1 - Chemical Product MSDS Name:2-(tert-Butylsulfonyl)ethanethioamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175277-31-3	2-(tert-Butylsulfonyl)ethanethioamide	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175277-31-3: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 184 - 186 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H13NO2S2
Molecular Weight: 195

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, amines.
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# 175277-31-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(tert-Butylsulfonyl)ethanethioamide - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 175277-31-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175277-31-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175277-31-3 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：

  2-(叔丁基磺酰基)乙烷硫胺 、 15-(2-Bromoacetyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione 以 乙醇 为溶剂， 生成 15-[2-(Tert-butylsulfonylmethyl)-1,3-thiazol-4-yl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
  参考文献：
  名称：

  Novel poly(ADP-ribose) polymerase-1 inhibitors

  摘要：

  Synthesis and activity of a series of 4-thiazol-yl substituted analogs of novel pyrrolocarbazole 1 as poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors have been disclosed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.010

文献信息

• [EN] THIAZOLE AND OXAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE À BASE DE THIAZOLE ET D'OXAZOLE
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2009076140A1

  公开（公告）日：2009-06-18

  The present invention provides thiazole and oxazole compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑和恶唑化合物、含有该化合物的组合物，以及它们的制备方法和作为药物的应用方法。
• Pyrid-2-one derivatives and methods of use
  申请人：——

  公开号：US20040147561A1

  公开（公告）日：2004-07-29

  Selected compounds are effective for treatment of diseases, such as cell proliferation or apoptosis mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable derivatives thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving stroke, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于治疗疾病，如细胞增殖或凋亡介导的疾病，具有有效性。该发明涵盖了新颖的化合物、类似物、前药和其药学上可接受的衍生物，以及用于预防和治疗涉及中风、癌症等疾病和其他疾病或病况的药物组合物和方法。该主题发明还涉及制备此类化合物的方法，以及在这些过程中有用的中间体。
• A single-step preparation of thiazolo[5,4-<i>b</i>]pyridine- and thiazolo[5,4-<i>c</i>]pyridine derivatives from chloronitropyridines and thioamides, or thioureas
  作者：Kiran P. Sahasrabudhe、M. Angels Estiarte、Darlene Tan、Sheila Zipfel、Matthew Cox、Donogh J. R. O'Mahony、William T. Edwards、Matthew A. J. Duncton

  DOI：10.1002/jhet.185

  日期：2009.11

  A one-step synthesis of thiazolo[5,4-b]pyridines from an appropriately substituted chloronitropyridine and thioamide, or thiourea, is presented. In particular, the reaction was used to prepare a large number of 6-nitrothiazolo[5,4-b]pyridine derivatives, bearing hydrogen, alkyl, substituted alkyl, cycloalkyl, aryl, heteroaryl, and amine substituents at the 2-position. The reaction could also be extended

  提出了由适当取代的氯硝基吡啶和硫代酰胺或硫脲一步合成噻唑并[5,4- b ]吡啶的方法。特别地，该反应用于制备大量的6-硝基噻唑并[5，4- b ]吡啶衍生物，其在2-位带有氢，烷基，取代的烷基，环烷基，芳基，杂芳基和胺取代基。该反应也可以扩展以产生在吡啶环上具有替代取代基的噻唑并[4，5- c ]吡啶衍生物和噻唑并[5，4- b ]吡啶。J.杂环化​​学，（2009）。
• Design and synthesis of quinolin-2(1H)-one derivatives as potent CDK5 inhibitors
  作者：Wenge Zhong、Hu Liu、Matthew R. Kaller、Charles Henley、Ella Magal、Thomas Nguyen、Timothy D. Osslund、David Powers、Robert M. Rzasa、Hui-Ling Wang、Weiya Wang、Xiaoling Xiong、Jiandong Zhang、Mark H. Norman

  DOI：10.1016/j.bmcl.2007.07.045

  日期：2007.10

  Using active site homology modeling between CDK5 and CDK2, we explored several different chemical series of potent CDK5 inhibitors. In this report, we describe the design, synthesis, and CDK5 inhibitory activities of quinolin-2(1H)-one derivatives.

  细胞周期蛋白依赖性激酶5（CDK5）是一种丝氨酸/苏氨酸蛋白激酶，其失调与许多神经退行性疾病（例如阿尔茨海默氏病，肌萎缩性侧索硬化症和缺血性中风）有关。使用CDK5和CDK2之间的活性位点同源性建模，我们探索了有效的CDK5抑制剂的几种不同化学系列。在此报告中，我们描述了喹啉2（1H）-one衍生物的设计，合成和CDK5抑制活性。
• COMPOUNDS FOR USE IN THE TREATMENT OF MYCOBACTERIAL INFECTIONS
  申请人：UNIVERSITE DE DROIT ET DE LA SANTE DE LILLE 2

  公开号：US20150225388A1

  公开（公告）日：2015-08-13

  The present invention concerns compounds of general formula (I): in which Y and Z are chosen from CH and N; T is chosen from CO or SO 2 ; n is 1 to 3; R1 represents a group chosen, for example, from C1-C3 alkyl chains unsubstituted or substituted by fluorine, the unsubstituted or substituted cyclic, cyano, azido, alkoxy and phenyl groups; and R is chosen from the azido, cyano, alkinyl and 2-benzothiazolyl groups and an optionally substituted aromatic heterocycle with five vertices; and the use thereof in the treatment of bacterial and mycobacterial infections such as, for example, tuberculosis, leprosy and atypical mycobacterial infections. The present invention also concerns pharmaceutical compositions comprising, as the active ingredient, at least one of the abovementioned compounds and optionally an antibiotic activatable via the EthA pathway

  本发明涉及通式（I）的化合物： 其中Y和Z从CH和N中选择；T从CO或SO2中选择；n为1到3；R1代表选择的一种基团，例如从C1-C3烷基链中未取代或取代的氟，未取代或取代的环状，氰基，偶氮基，烷氧基和苯基；R从偶氮基，氰基，炔烃基和2-苯并噻唑基以及一个可选择取代的具有五个顶点的芳香杂环中选择；以及其在治疗细菌和分枝杆菌感染，如肺结核、麻风和非典型分枝杆菌感染中的用途。本发明还涉及包含上述化合物中至少一种和可选通过EthA途径激活的抗生素作为活性成分的药物组合物。