4-甲基-2-(4-三氟甲基)苯-1,3-噻唑-5-羰酰氯 | 477291-09-1

• 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-1,3-噻唑-5-羰酰氯
• 英文名称: 4-methyl-2-(4-trifluoromethylphenyl)thiazole-5-carbonyl chloride
• 英文别名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl chloride
• CAS: 477291-09-1
• 化学式: C₁₂H₇ClF₃NOS
• 分子量: 305.708
• InChiKey: WVMYXWKDDPTUEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  58.2
• 氢给体数：
  0
• 氢受体数：
  6

SDS

Name:	4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl Material Safety Data Sheet
Synonym:
CAS:	477291-09-1

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

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
477291-09-1	4-Methyl-2-[4-(trifluoromethyl)phenyl]	97+%	unlisted

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Hazard Symbols: C

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Reacts violently with water. Contact with water liberates toxic gas. Causes severe burns. Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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SECTION 4 - FIRST AID MEASURES
Eyes:
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container. Wear a self contained breathing apparatus and appropriate personal protection. (See Exposure Controls, Personal Protection section). Do not expose spill to water.

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SECTION 7 - HANDLING and STORAGE
Handling:
Do not allow water to get into the container because of violent reaction. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Do not allow contact with water. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container. Corrosives area. Water free area. Store protected from moisture.

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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# 477291-09-1: 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
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 72 - 74 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: C12H7ClF3NOS
Molecular Weight: 305.71

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Air sensitive. Moisture sensitive. Hygroscopic: absorbs moisture or water from the air.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids (mineral, non-oxidizing, e.g. hydrochloric acid, hydrofluoric acid, muriatic acid, phosphoric acid), acids (mineral, oxidizing, e.g. chromic acid, hypochlorous acid, nitric acid, sulfuric acid), acids (organic, e.g. acetic acid, benzoic acid, formic acid, methanoic acid, oxalic acid), alcohols and glycols (e.g. butyl alcohol, ethanol, methanol, ethylene glycol), aldehydes (e.g. acetaldehyde, acrolein, chloral hydrate, formaldehyde), amides, amines (aliphatic and aromatic, e.g. dimethyl amine, propylamine, pyridine, triethylamine), azo, diazo, and hydrazines (e.g. dimethyl hydrazine, hydrazine, methyl hydrazine), carbamates (e.g. carbanolate, carbofuran), caustics (e.g. ammonia, ammonium hydroxide, calcium hydroxide, potassium hydroxide, sodium hydroxide), cyanides (e.g. potassium cyanide, sodium cyanide), dithiocarbamates (e.g. ferbam, maneb, metham, thiram), esters (e.g. butyl acetate, ethyl acetate, propyl formate), ethers (e.g. dioxane, furfuran, tetrah.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, sulfur dioxide, carbon monoxide, carbon dioxide, carbonyl fluoride, fluorine.
Hazardous Polymerization: Not available.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 477291-09-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl chloride - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: II IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: II RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: II

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water. R 29 Contact with water liberates toxic gas. R 35 Causes severe burns.
Safety Phrases:
S 22 Do not breathe dust. S 24 Avoid contact with skin. S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 477291-09-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 477291-09-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 477291-09-1 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 10/08/2004 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-甲基-2-(4-三氟甲基)苯-1,3-噻唑-5-羰酰氯 在 sodium hydroxide 、 sodium hydride 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.5h， 生成 2-Methyl-2-phenoxypropanoic acid, 27
  参考文献：
  名称：

  Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPARα Agonists. 1. Discovery of a Novel Series of Potent HDLc Raising Agents

  摘要：

  The peroxisome proliferator activated receptors PPAR alpha, PPAR gamma, and PPAR delta are ligand-activated transcription factors that play a key role in lipid homeostasis. The fibrates raise circulating levels of high-density lipoprotein cholesterol and lower levels of triglycerides in part through their activity as PPAR alpha agonists; however, the low potency and restricted selectivity of the fibrates may limit their efficacy, and it would be desirable to develop more potent and selective PPAR alpha agonists. Modification of the selective PPAR delta agonist 1 (GW501516) so as to incorporate the 2-aryl-2-methylpropionic acid group of the fibrates led to a marked shift in potency and selectivity toward PPAR alpha agonism. Optimization of the series gave 25a, which shows EC50 = 4 nM on PPAR alpha and at least 500-fold selectivity versus PPAR delta and PPAR gamma. Compound 25a (GW590735) has been progressed to clinical trials for the treatment of diseases of lipid imbalance.

  DOI：

  10.1021/jm058056x
• 作为产物：
  描述：

  4-(三氟甲基)硫代苯甲酰胺 在 sodium hydroxide 、 氯化亚砜 作用下， 以 乙醇 、 水 为溶剂， 反应 28.5h， 生成 4-甲基-2-(4-三氟甲基)苯-1,3-噻唑-5-羰酰氯
  参考文献：
  名称：

  Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPARα Agonists. 1. Discovery of a Novel Series of Potent HDLc Raising Agents

  摘要：

  The peroxisome proliferator activated receptors PPAR alpha, PPAR gamma, and PPAR delta are ligand-activated transcription factors that play a key role in lipid homeostasis. The fibrates raise circulating levels of high-density lipoprotein cholesterol and lower levels of triglycerides in part through their activity as PPAR alpha agonists; however, the low potency and restricted selectivity of the fibrates may limit their efficacy, and it would be desirable to develop more potent and selective PPAR alpha agonists. Modification of the selective PPAR delta agonist 1 (GW501516) so as to incorporate the 2-aryl-2-methylpropionic acid group of the fibrates led to a marked shift in potency and selectivity toward PPAR alpha agonism. Optimization of the series gave 25a, which shows EC50 = 4 nM on PPAR alpha and at least 500-fold selectivity versus PPAR delta and PPAR gamma. Compound 25a (GW590735) has been progressed to clinical trials for the treatment of diseases of lipid imbalance.

  DOI：

  10.1021/jm058056x

文献信息

• PHENYLPROPIONIC ACID DERIVATIVE AND USE THEREOF
  申请人：MORITA Kohei

  公开号：US20100093819A1

  公开（公告）日：2010-04-15

  A compound represented by the following general formula (1) or a salt thereof, which has superior inhibitory activity against type 4 PLA 2 , and thus has prostaglandin and/or leucotriene production suppressing action [X represents a halogen atom, an alkyl group which may be substituted, or the like, Y represents hydrogen atom or an alkyl group which may be substituted, and Z represents hydrogen atom or an alkyl group which may be substituted].

  由以下一般式（1）表示的化合物或其盐，具有优越的抑制对4型PLA2的活性，因此具有前列腺素和/或白三烯产生抑制作用【X代表卤素原子、可能被取代的烷基或类似物，Y代表氢原子或可能被取代的烷基，Z代表氢原子或可能被取代的烷基】。
• 噻唑-5-甲酰胺化合物、及其制法和药物组合物 与用途
  申请人：中国医学科学院药物研究所

  公开号：CN102532123B

  公开（公告）日：2016-03-09

  本发明涉及通式I的新的2-苯基噻唑-5-甲酰胺化合物、其前体、立体异构体和生理上可接受的盐、含有所述化合物的药物组合物以及在医药方面的应用。
• [EN] TETRAHYDROISOQUINOLINE DERIVATIVES AS PPAR-alpha ACTIVATORS<br/>[FR] DERIVES DE TETRAHYDROISOQUINOLEINE UTILES COMME ACTIVATEURS DE PPAR-20041202WO0140207A1GLAXO GROUP LTD [GB], et al2001060722see the examplesDY1-15DYWO03016265A1EISAI CO LTD [JP], et al20030227examples on pages 113, 114, 116, 139, 140 and 148 and abstractY1-15YWO02062774A1GLAXO GROUP LTD [GB], et al2002081523see the examplesDA1-15DAWO0250047A1GLAXO GROUP LTD [GB], et al200206271,23A1-15AWO03072102A1LILLY CO ELI [US], et al200309042386,87PY1-15PYUS6710063B1CHAO ESTHER YU-HSUAN [US], et al20040323634044see the examplesPA1-15PA
  申请人：PFIZER PROD INC

  公开号：WO2004103997A1

  公开（公告）日：2004-12-02

  PPAR alpha activators, pharmaceutical compositions containing such compounds and the use of such compounds to elevate certain plasma lipid levels, including high density lipoprotein-cholesterol and to lower certain other plasma lipid levels, such as LDL-cholesterol and triglycerides and accordingly to treat diseases which are exacerbated by low levels of HDL cholesterol and/or high levels of LDL-cholesterol and triglycerides, such as atherosclerosis and cardiovascular diseases, in mammals, including humans. Formula (I).

  PPAR alpha激活剂，含有这类化合物的药物组合物以及使用这类化合物提高特定血浆脂质水平，包括高密度脂蛋白胆固醇，降低其他特定血浆脂质水平，如低密度脂蛋白胆固醇和甘油三酯，并相应地治疗由高密度脂蛋白胆固醇水平低和/或低密度脂蛋白胆固醇和甘油三酯水平高加重的疾病，如动脉粥样硬化和心血管疾病，适用于哺乳动物，包括人类。公式（I）。
• NOVEL AROMATIC HETEROCYCLIC CARBOXYLIC ACID AMIDE DERIVATIVES USEFUL AS POTASSIUM CHANNEL MODULATORS
  申请人：Nardi Antonio

  公开号：US20100137312A1

  公开（公告）日：2010-06-03

  This invention relates to novel aromatic heterocyclic carboxylic acid amide derivatives of formula (I) that are found to be potent modulators of potassium channels and, as such, are valuable candidates for the treatment of diseases or disorders as diverse as those which are responsive to the modulation of potassium channels.

  本发明涉及一种新型芳香族杂环羧酸酰胺衍生物，其化学式为(I)，发现它们是有效的钾通道调节剂，因此是治疗各种对钾通道调节敏感的疾病或疾病的有价值的候选药物。
• WO2008/138917
  申请人：——

  公开号：——

  公开（公告）日：——