5-(4-叔丁基苯基)-4-甲基-1,2,4-噻唑-3-硫醇 | 175276-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(4-叔丁基苯基)-4-甲基-1,2,4-噻唑-3-硫醇
• 中文别名: 5-(4-叔丁基苯基)-4-甲基-2H-1,2,4-三唑-3-硫酮；5-(4-叔丁基苯基)-4-甲基-4H-1,2,4-三唑-3-硫醇
• 英文名称: 5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• 英文别名: 3-(4-tert-butylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
• CAS: 175276-75-2
• 化学式: C₁₃H₁₇N₃S
• mdl: MFCD00177225
• 分子量: 247.364
• InChiKey: WBHKPLKLHZOBRB-UHFFFAOYSA-N

物化性质

• 沸点：
  318.3±35.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090
• 危险类别：
  IRRITANT

SDS

Name:	5-[4-(tert-Butyl)phenyl]-4-methyl-4H-1 2 4-triazole-3-thiol 97% Material Safety Data Sheet
Synonym:
CAS:	175276-75-2

Section 1 - Chemical Product MSDS Name:5-[4-(tert-Butyl)phenyl]-4-methyl-4H-1 2 4-triazole-3-thiol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175276-75-2	5-[4-(tert-Butyl)phenyl]-4-methyl-4H-1	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# 175276-75-2: 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: white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 225 - 228 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: C13H17N3S
Molecular Weight: 247

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Hydrogen cyanide, 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# 175276-75-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-[4-(tert-Butyl)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol - 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# 175276-75-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175276-75-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175276-75-2 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：

  (-)-menthyl chloroacetate 、 5-(4-叔丁基苯基)-4-甲基-1,2,4-噻唑-3-硫醇 在 sodium acetate 作用下， 以 乙醇 、 水 为溶剂， 反应 8.0h， 以66.1%的产率得到(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl-2-((5-(4-(tert-butyl)phenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetate
  参考文献：
  名称：

  新型薄荷醇衍生的 1,2,4-三唑-硫醚化合物的合成、抗真菌活性、3D-QSAR 和分子对接研究

  摘要：

  设计、合成了一系列含有1,2,4-三唑-硫醚部分的新型薄荷醇衍生物，对其进行结构表征并进行生物学评估，以探索更有效的基于天然产物的抗真菌剂。生物测定结果表明，部分目标化合物在50 μg/mL浓度下对受试真菌，特别是对梨轮纹孢菌表现出良好的抑制活性。化合物5b (R= o -CH 3 Ph)、5i (R= o -Cl Ph)、5v (R= m,p -OCH 3 Ph)和5x (R= α-呋喃基)的抑制率为93.3％，对P. piricola 的抑制效果分别为 79.4% 和 79.4% ，远优于阳性对照百菌清。化合物5v（R= m，p -OCH 3 Ph）和5g（R= o -Cl Ph）对花生尾孢和玉米赤霉的抑制率分别为82.4%和86.5% ，远优于市售杀菌剂百菌清。 。化合物5b (R = o -CH 3 Ph)对Colleterichum orbicalare和Fusarium oxysporum

  DOI：

  10.3390/molecules26226948
• 作为产物：
  描述：

  对叔丁基苯甲酰肼 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 5-(4-叔丁基苯基)-4-甲基-1,2,4-噻唑-3-硫醇
  参考文献：
  名称：

  新型哌啶酸衍生物的合成及体外抗菌活性筛选

  摘要：

  本文介绍了新型哌啶酸衍生物的合成和抗菌活性评价。在4,5-二取代的1,2,4-三唑-3-硫酮与哌啶酸的曼尼希反应的基础上获得了新化合物。抗菌试验表明获得的衍生物具有高抗菌活性。属于肠杆菌科的革兰氏阴性杆菌对新的哌啶酸衍生物特别敏感。合成的化合物对奇异变形杆菌 ATCC 12453、鼠伤寒沙门氏菌 ATCC 14028 和大肠杆菌 ATCC 25922 表现出非常强的活性。抑制这些细菌生长的新型哌啶酸衍生物的最低抑制浓度为 0.98–7.81 µg/ml，7.89 µg。 /ml 和 0.98–3.91 µg/ml，分别。

  DOI：

  10.1007/s12272-018-1025-3

文献信息

• SMALL MOLECULE MODULATORS OF CELL ADHESION
  申请人：Gupta Mukur

  公开号：US20090291967A1

  公开（公告）日：2009-11-26

  Compounds, particularly compounds having activity as modulators of cadherin-mediated cell adhesion having the following structure: or a pharmaceutically acceptable salt, stereoisomer or prodrug thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , A, X, Y, Z, m and n are as defined herein. Methods associated with preparation and use of the same, as well as pharmaceutical compositions containing the same, are also disclosed.

  化合物，特别是具有作为调节cadherin介导的细胞粘附活性的化合物，具有以下结构：或其药用盐、立体异构体或前药，其中R1、R2、R3、R4、R5、R6、A、X、Y、Z、m和n如本文所定义。与其制备和使用相关的方法，以及含有该化合物的药物组合物也被披露。
• Additional heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：Edwards Louise

  公开号：US20050272779A1

  公开（公告）日：2005-12-08

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包含该化合物的药物配方，以及利用该化合物预防和/或治疗mGluR5受体介导的疾病的用途。
• Compounds
  申请人：Arora Jalaj

  公开号：US20060122397A1

  公开（公告）日：2006-06-08

  The present invention relates to new compounds of formula I, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  本发明涉及化合物I的新化合物，其制备过程和其中制备的新中间体，含有该化合物的制药配方以及在治疗中使用该化合物的用途。
• ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS
  申请人：Edwards Louise

  公开号：US20080045571A1

  公开（公告）日：2008-02-21

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包括含有该化合物的制药配方，以及该化合物在预防和/或治疗mGluR5受体介导的疾病中的使用。
• Novel modulators of the PPAR-type receptors and pharmaceutical/cosmetic applications thereof
  申请人：Diaz Philippe

  公开号：US20070054907A1

  公开（公告）日：2007-03-08

  Novel compounds that are modulators of PPAR-type receptors having the structural formula (I): are formulated into pharmaceutical compositions suited for administration in human or veterinary medicine (in dermatology, and in the field of cardiovascular diseases, immune diseases and/or diseases linked to the metabolism of lipids), or, alternatively, into cosmetic compositions.

  具有结构式（I）的调节PPAR型受体的新化合物被制成适用于人类或兽医药物的制剂（在皮肤科、心血管疾病、免疫疾病和/或与脂质代谢相关的疾病中），或者制成化妆品制剂。