4-甲基-2-(4-三氟甲基苯基)噻唑-5-羧酸 | 144059-86-9

• 物质功能分类: 有机原料 - 杂环化合物
• 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-甲基-2-(4-三氟甲基苯基)噻唑-5-羧酸
• 中文别名: 2-(4'-三氟甲基苯基)-4-甲基噻唑-5-甲酸；4-甲基-2-[4-(三氟甲基)苯基]三唑-5-羧酸；2-(4-三氟甲基苯基)-4-甲基噻唑-5-甲酸
• 英文名称: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• 英文别名: 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid；4-methyl-2-[4-(trifluoromethyl)phenyl]-l,3-thiazole-5-carboxylic acid
• CAS: 144059-86-9
• 化学式: C₁₂H₈F₃NO₂S
• mdl: MFCD00068105
• 分子量: 287.262
• InChiKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N

物化性质

• 熔点：
  237 °C
• 沸点：
  413.2±55.0 °C(Predicted)
• 密度：
  1.438±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934100090
• 安全说明：
  S22,S36/37/39

SDS

Name:	4-Methyl-2-[4-(trifluoromethyl)phenyl]-1 3-thiazole-5-carboxylic Material Safety Data Sheet
Synonym:
CAS:	144059-86-9

Section 1 - Chemical Product MSDS Name:4-Methyl-2-[4-(trifluoromethyl)phenyl]-1 3-thiazole-5-carboxylic Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
144059-86-9	4-Methyl-2-[4-(trifluoromethyl)phenyl]	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# 144059-86-9: 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: 238 - 241 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: C12H8F3NO2S
Molecular Weight: 287

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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, bases, amines.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 144059-86-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid - 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# 144059-86-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 144059-86-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 144059-86-9 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

制备方法与用途

4-甲基-2-(4-三氟甲基苯基)-1,3-噻唑-5-羧酸是GW 501516（HY-10838）的代谢产物。

反应信息

• 作为反应物：
  描述：

  4-甲基-2-(4-三氟甲基苯基)噻唑-5-羧酸 在 硼烷四氢呋喃络合物 、 甲基磺酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 5-(氯甲基)-4-甲基-2-[4-(三氟甲基)苯基]-1,3-噻唑
  参考文献：
  名称：

  Oxadiazolones, processes for their preparation and their use as pharmaceuticals

  摘要：

  公开号：

  EP1586573B1
• 作为产物：
  描述：

  4-(三氟甲基)硫代苯甲酰胺 在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 35.0h， 生成 4-甲基-2-(4-三氟甲基苯基)噻唑-5-羧酸
  参考文献：
  名称：

  基于片段的筛选在大肠杆菌DsbA抑制剂设计中的应用

  摘要：

  巯基二硫键氧化还原酶DsbA催化革兰氏阴性细菌周质中二硫键的形成。DsbA底物包括与细菌毒力有关的蛋白质。在缺乏DsbA的情况下，许多这些蛋白质无法正确折叠，从而使细菌无毒。因此，DsbA是毒力的关键介质，抑制剂可以充当抗毒剂。已采用生物物理筛选来鉴定与大肠杆菌中DsbA结合的片段。这些片段之一的加工产生了在体外抑制DsbA活性的化合物。在基于细胞的测定中，这些化合物抑制细菌运动，但对液体培养中的生长没有影响，这与对DsbA的选择性抑制相一致。与DsbA结合的抑制剂的晶体结构表明它们与活性位点相邻结合。总之，数据表明DsbA可能适合于通过抑制细菌毒力起作