5-(2-甲基-1,3-噻唑-4-基)-2-噻吩羧酸 | 400715-45-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 5-(2-甲基-1,3-噻唑-4-基)-2-噻吩羧酸
• 英文名称: 5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-carboxylic acid
• 英文别名: 5-(2-methylthiazol-4-yl)-thiophene-2-carboxylic acid；5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
• CAS: 400715-45-9
• 化学式: C₉H₇NO₂S₂
• mdl: MFCD02682053
• 分子量: 225.292
• InChiKey: AEDWMWQOFJYAGN-UHFFFAOYSA-N

物化性质

• 熔点：
  200 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

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

SDS

Name:	5-(2-Methyl-1 3-thiazol-4-yl)-2-thiophenecarboxylic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	400715-45-9

Section 1 - Chemical Product MSDS Name:5-(2-Methyl-1 3-thiazol-4-yl)-2-thiophenecarboxylic acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
400715-45-9	5-(2-Methyl-1,3-thiazol-4-yl)-2-thioph	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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 400715-45-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: cream
Odor: slight
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 220-220.9 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: C9H7O2S2N
Molecular Weight: 225.291

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 400715-45-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(2-Methyl-1,3-thiazol-4-yl)-2-thiophenecarboxylic 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 22 Do not breathe dust.
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# 400715-45-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 400715-45-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 400715-45-9 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

反应信息

• 作为反应物：
  描述：

  4-amino-2-methoxy-N-(3-morpholin-4-yl-propyl)-benzamide 、 5-(2-甲基-1,3-噻唑-4-基)-2-噻吩羧酸 在 叠氮磷酸二苯酯 、 三乙胺 作用下， 以 甲苯 、 二氯甲烷 为溶剂， 反应 3.0h， 以61%的产率得到2-methoxy-4-{3-[5-(2-methyl-thiazol-4-yl)-thiophen-2-yl]-ureido}-N-(3-morpholin-4-yl-propyl)-benzamide
  参考文献：
  名称：

  [EN] NOVEL METHOXYBENZAMIDE COMPOUNDS FOR USE IN MCH RECEPTOR RELATED DISORDERS
  [FR] NOUVEAUX COMPOSES DE METHOXYBENZAMIDE DESTINES A ETRE UTILISES DANS LE TRAITEMENT DES TROUBLES LIES AU RECEPTEUR DE MCH

  摘要：

  化合物的新颖化合物的公式（I），其调节MCH活性，其中A是连接剂；Ar1是芳基或杂芳基；R1是较低的烷氧基团；R2是R1基团或氢，OH或NH2基团，Q与羰基一起形成酰胺基团，该基团进一步被氨基团取代；R5从氢，卤素原子，烷氧基团，羟基，烷基氨基团，二烷基氨基团，羟基烷基基团，羧酰胺基团，酰胺基团，酰基，-CHO，腈，烷基，烯基或炔基团，-SCH3，部分或完全氟化的烷基，烷氧基或硫代烷氧基团，如-CH2CF3，-CF2CF3，-CF3，-OCF3，-SCF3；-SO2NH2，-SO2NHAlk，-SO2NAlk2，-SO2Alk；X是H，F，Cl，Br，I，-SCH3，-CF3，-OCF3，-SCF3，OCH3，或较低的烷基或烯基基团；R8是卤素原子，烷基，烯基或炔基团，环烷基团，芳基，杂芳基，杂环烷基团，烷基环烷基团，烷基芳基团，烷基杂环烷基团，烷基杂芳基团，芳基烷氧基团，芳氧基团，烷氧基团，二烷基氨基团，-CONHAlk，-CONHAr，-CONAlk2，-NHCO-Alk，-NHCO-Ar，-CO-Alk，-CO-Ar，-SCH3，部分或完全氟化的烷基，烷氧基或硫代烷氧基团；或R8是R6-Ar2-B-，其中B是单键或连接基；Ar2是Ar1基团；R6是R5基团；在治疗或预防肥胖，抑郁症，糖尿病，暴食症等方面是有用的。

  公开号：

  WO2003087045A1
• 作为产物：
  描述：

  氢氧化锂 、 5-(2-methylthiazol-4-yl)thiophen-2-carboxylic acid methyl ester 、 盐酸 在 resultant precipitate 、 水 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以to give 5-(2-methylthiazol-4-yl)-thiophene-2-carboxylic acid (53 mg, 69%)的产率得到5-(2-甲基-1,3-噻唑-4-基)-2-噻吩羧酸
  参考文献：
  名称：

  Azabicyclic-substituted-heteroaryl compounds for the treatment of disease

  摘要：

  本发明提供了公式I的化合物：Azabicyclo-N（R1）—C（═X）—W  公式I 这些化合物可以是药物盐或组合物的形式，也可以是外消旋混合物或其纯对映体。公式I的化合物在已知α7参与的制药中是有用的。

  公开号：

  US06919359B2

文献信息

• Azabicyclic-substituted-heteroaryl compounds for the treatment of disease
  申请人：——

  公开号：US20030207913A1

  公开（公告）日：2003-11-06

  The invention provides compounds of Formula I: Azabicyclo-N(R 1 )—C(═X)—W  Formula I These compounds may be in the form of pharmaceutical salts or compositions, racemic mixtures, or pure enantiomers thereof. The compounds of Formula I are useful in pharmaceuticals in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： Azabicyclo-N(R1)—C(═X)—W  Formula I 这些化合物可以是药用盐或组合物的形式，或者是它们的消旋混合物，或者是纯对映体。Formula I的化合物在已知涉及α7的药物中是有用的。
• [EN] THIOPHENE -2- CARBOXYLIC ACID - (1H - BENZIMIDAZOL - 2 YL) - AMIDE DERIVATIVES AND RELATED COMPOUNDS AS INHIBITORS OF THE TEC KINASE ITK (INTERLEUKIN -2- INDUCIBLE T CELL KINASE) FOR THE TREATMENT OF INFLAMMATION, IMMUNOLOGICAL AND ALLERGIC DISORDERS<br/>[FR] DERIVES D'ACIDE THIOPHENE-2-CARBOXYLIQUE (1H-BENZIMIDAZOL-2 YL)-AMIDE ET COMPOSES ASSOCIES UTILISES COMME INHIBITEURS DE LA TEC KINASE ITK (KINASE DES LYMPHOCITES INDUCTIBLES PAR L'INTERLEUKINE -2) POUR TRAITER UNE INFLAMMATION ET DES TROUBLES IMMUNOLOGIQUES ET ALLERGIQUES
  申请人：BOEHRINGER INGELHEIM PHARMA

  公开号：WO2005079791A1

  公开（公告）日：2005-09-01

  Disclosed are compounds of formula (I): wherein Ar1, Ar2, R1, R2, R3, R4 and Xa are defined herein. The compounds of the invention inhibit Itk kinase and are therefore useful for treating diseases and pathological conditions involving inflammation, immunological disorders and allergic disorders. Also disclosed are processes for preparing these compounds and to pharmaceutical compositions comprising these compounds.

  揭示了式（I）的化合物：其中Ar1、Ar2、R1、R2、R3、R4和Xa在此定义。该发明的化合物抑制Itk激酶，因此对于治疗涉及炎症、免疫紊乱和过敏疾病的疾病和病理状况是有用的。还公开了制备这些化合物的方法以及包含这些化合物的药物组合物。
• [EN] HETEROARYL-SUBSTITUTED 2-PYRIDINYLMETHYLAMINE DERIVATIVES<br/>[FR] DÉRIVÉS DE 2-PYRIDINYLMÉTHYLAMINE SUBSTITUÉS PAR HÉTÉROARYLE
  申请人：UNIV FRIEDRICH ALEXANDER ER

  公开号：WO2009060030A1

  公开（公告）日：2009-05-14

  The present disclosure relates to compounds having the general formula (I) wherein Q represents a five membered heteroaryl group. The compoungs are selective 5-HT1 a modulators and are useful for treating several diseases.

  本公开涉及具有通式（I）的化合物，其中Q代表五元杂环芳基基团。这些化合物是选择性5-HT1a调节剂，可用于治疗多种疾病。
• Amino-aza-adamantane derivatives and methods of use
  申请人：Schrimpf R. Michael

  公开号：US20070072892A1

  公开（公告）日：2007-03-29

  The invention relates to amine-substituted aza-adamantane derivatives, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions. Radiolabelled compounds useful for evaluating the binding affinity to α7 nicotinic acetylcholine receptors also are described.

  本发明涉及胺基取代的氮杂亚金刚烷衍生物，包含这些化合物的组合物，以及使用这些化合物和组合物治疗疾病和疾病的方法。还描述了用于评估与α7尼古丁酸乙酰胆碱受体结合亲和力的放射性标记化合物。
• Quinuclidine-substituted heteroaryl moieties for treatment of disease
  申请人：——

  公开号：US20020042428A1

  公开（公告）日：2002-04-11

  The invention provides compounds of Formula I: 1 These compounds may be in the form of pharmaceutical salts or compositions, and racemic mixtures or pure enantiomers thereof. The compounds of Formula I are useful in pharmaceuticals in which &agr;7 is known to be involved.

  本发明提供了I式化合物：1这些化合物可以是药物盐或组合物，以及其外消旋混合物或纯对映体。I式化合物在已知α7参与的药物中具有用途。