对叔丁基硫代苯甲酰胺 | 57774-77-3

• 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: 对叔丁基硫代苯甲酰胺
• 英文名称: 4-tert-butylthiobenzamide
• 英文别名: 4-t-butylthiobenzamide；4-t-butyl phenyl thioamide；4-tert-butylbenzenecarbothioamide
• CAS: 57774-77-3
• 化学式: C₁₁H₁₅NS
• 分子量: 193.313
• InChiKey: HZODWYBXBKXJLB-UHFFFAOYSA-N

物化性质

• 熔点：
  145-148 °C
• 沸点：
  288.7±33.0 °C(Predicted)
• 密度：
  1.058±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 安全说明：
  S26,S37/39
• 储存条件：
  冰箱（4°C）

SDS

Name:	4-tert-Butylthiobenzamide Material Safety Data Sheet
Synonym:	4-(tert-Butyl)benzene-1-carbothioamid
CAS:	57774-77-3

Section 1 - Chemical Product MSDS Name:4-tert-Butylthiobenzamide Material Safety Data Sheet
Synonym:4-(tert-Butyl)benzene-1-carbothioamid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57774-77-3	4-tert-Butylthiobenzamide	>95%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
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:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area.

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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# 57774-77-3: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 145 - 147 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: C11H15NS
Molecular Weight: 193

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases.
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# 57774-77-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-tert-Butylthiobenzamide - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
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# 57774-77-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57774-77-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57774-77-3 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：

  对叔丁基硫代苯甲酰胺 在 lithium chloride 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 2-{1-[2-(4-(tert-butyl)phenyl)-4-methylthiazol-5-yl]-ethylidene}hydrazinecarboximidamide
  参考文献：
  名称：

  Discovery and Characterization of Potent Thiazoles versus Methicillin- and Vancomycin-Resistant Staphylococcus aureus

  摘要：

  Methicillin- and vancomycin-resistant Staphylococcus aureus (MRSA and VRSA) infections are growing global health concerns. Structure-activity relationships of phenylthiazoles as a new antimicrobial class have been addressed. We present 10 thiazole derivatives that exhibit strong activity against 18 clinical strains of MRSA and VRSA with acceptable PK profile. Three derivatives revealed an advantage over vancomycin by rapidly eliminating MRSA growth within 6 h, and no derivatives are toxic to HeLa cells at 11 mu g/mL.

  DOI：

  10.1021/jm401905m
• 作为产物：
  描述：

  4-叔丁基苯甲酰胺 在 tetraphosphorus decasulfide 作用下， 以 四氢呋喃 为溶剂， 生成 对叔丁基硫代苯甲酰胺
  参考文献：
  名称：

  无金属条件下苯乙酮促进的烯胺催化硫代酰胺与胺的直接转酰胺基反应

  摘要：

  在此，我们开发了一种高选择性、高效且简单的方法，用于在无金属/溶剂的条件下通过市售苯乙酮促进硫代酰胺与胺的直接转酰胺基化。该反应可耐受多种官能团和底物，包括单硫代酰胺或双硫代酰胺、苄胺或烷基/环烷基取代的脂肪胺。本协议可以以良好的产量应用于克级。此外，双转酰胺基产物的 Pt-/Ni-配合物的产率也很高。光物理性质的研究表明，Pt配合物的荧光光谱显示出以550-750 nm为中心的发射带，并在紫外灯（365 nm）照射下呈现红色荧光。

  DOI：

  10.1021/acs.joc.3c02352

文献信息

• PHENYLTHIAZOLES AND USES THEREOF
  申请人：Purdue Research Foundation

  公开号：US20180319784A1

  公开（公告）日：2018-11-08

  Series of 2-phenyl-4-methylthiazole analogues are disclosed as potential therapeutic agents for the treatment of bacterial infections, especially methicillin-resistant Straphylococcus aureus (MRSA) related infections. A method for the treatment of MRSA-related infections is also claimed.

  一系列2-苯基-4-甲基噻唑类似物被披露为治疗细菌感染，特别是耐甲氧西林金黄色葡萄球菌（MRSA）相关感染的潜在治疗药物。还声明了一种治疗MRSA相关感染的方法。
• Thiazoles as inhibitors of 11B-hydroxysteroid dehydrogenase
  申请人：Gillespie Paul

  公开号：US20070167622A1

  公开（公告）日：2007-07-19

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, type II diabetes mellitus and metabolic syndrome.

  提供的化合物为公式(I)： 以及其中可接受的药用盐，其中取代基如说明书所述。这些化合物以及包含它们的药物组合物可用于治疗诸如2型糖尿病和代谢综合征等疾病。
• Aerobic Visible‐Light Induced Intermolecular S−N Bond Construction: Synthesis of 1,2,4‐Thiadiazoles from Thioamides under Photosensitizer‐Free Conditions
  作者：Liang Zhuo、Shihua Xie、Hui Wang、Hongjun Zhu

  DOI：10.1002/ejoc.202100440

  日期：2021.6.21

  A green approach for S−N construction with concomitant synthesis of1,2,4-thiadiazoles was developed by visible-light induced oxidative cyclization of thioamides under photosensitizer-free conditions.

  在无光敏剂的条件下，通过可见光诱导硫代酰胺的氧化环化，开发了一种伴随合成 1,2,4-噻二唑的 S-N 构建的绿色方法。
• A divergent and metal free synthesis of sulfoximine tethered imidazoles, imidazopyridines, imidazothiazoles, imidazobenzothiazines, thiazoles and selenazoles
  作者：S. R. K. Battula、V. P. Rama Kishore Putta、G. V. Subbareddy、I. E. Chakravarthy、V. Saravanan

  DOI：10.1039/c7ob00601b

  日期：——

  A divergent and metal free approach has been successfully developed for the synthesis of sulfoximine tethered heterocycles. A key α-bromoalkanone intermediate 3b has been reported for the first time. Various sulfoximine tethered imidazoles, imidazopyridines, thiozoloimidazoles, imidazobenzothiazines, thiazoles and selenazoles are made from this common sulfoximine building block.

  已成功开发出一种无金属扩散的方法，用于合成亚砜亚胺系链的杂环。首次报道了关键的α-溴烷酮中间体3b。各种磺胺亚胺系的咪唑，咪唑并吡啶，硫唑基咪唑，咪唑并苯并噻嗪，噻唑和亚硒唑是由这种常见的磺肟基结构单元制成的。
• [EN] NOVEL 2-ARYLTHIAZOLE COMPOUNDS AS PPARALPHA AND PPARGAMA AGONISTS<br/>[FR] NOUVEAUX COMPOSES 2-ARYLTHIAZOLE UTILISES COMME AGONISTES DES RECEPTEURS PPARALPHA ET PPARGAMMA
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004020420A1

  公开（公告）日：2004-03-11

  The present invention relates to compounds of formula (I) wherein Rl to R10, X, Y and n are as defined in the description and claims, and pharmaceutically acceptable salts and esters thereof. The compounds are useful for the treatment of diseases such as diabetes.

  本发明涉及式(I)的化合物，其中R1至R10、X、Y和n如描述和权利要求中所定义，并且其药学上可接受的盐和酯。这些化合物对于治疗疾病如糖尿病是有用的。