2-氯噻唑-5-甲酸乙酯 | 81449-93-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-氯噻唑-5-甲酸乙酯
• 中文别名: 2-氯-1,3-噻唑-5-羧酸乙酯；2-氯-噻唑-5-甲酸乙酯；2-氯-5-噻唑羧酸乙酯
• 英文名称: ethyl 2-chloro-thiazole-5-carboxylate
• 英文别名: Ethyl 2-chlorothiazole-5-carboxylate；ethyl 2-chloro-1,3-thiazole-5-carboxylate
• CAS: 81449-93-6
• 化学式: C₆H₆ClNO₂S
• mdl: MFCD08703267
• 分子量: 191.638
• InChiKey: IZIJOEOJKFKHQR-UHFFFAOYSA-N

物化性质

• 沸点：
  283.9±32.0 °C(Predicted)
• 密度：
  1.383±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿；二氯甲烷；二甲基亚砜；乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应存储于室温、避光且惰性气体保护的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-chlorothiazole-5-carboxylate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Ethyl 2-chlorothiazole-5-carboxylate
CAS number: 81449-93-6

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C6H6ClNO2S
Molecular weight: 191.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氯噻唑-5-甲酸乙酯 在 氢氧化钾 作用下， 生成 2-氯-噻唑-5-甲酸
  参考文献：
  名称：

  Über衍生物vonThiazolcarbonsäuren

  摘要：

  DOI：

  10.1002/hlca.194402701182
• 作为产物：
  描述：

  2-氨基噻唑-5-羧酸乙酯 在 磷酸 、 硝酸 、 sodium nitrite 作用下， 生成 2-氯噻唑-5-甲酸乙酯
  参考文献：
  名称：

  关于2-噻唑酮

  摘要：

  以不同方式合成了2-噻唑酮，研究了其结构和反应。

  DOI：

  10.1002/hlca.19540370717

文献信息

• [EN] ISOXAZOLE-THIAZOLE DERIVATIVES AS GABA A RECEPTOR INVERSE AGONISTS FOR USE IN THE TREATMENT OF COGNITIVE DISORDERS<br/>[FR] DÉRIVÉS D'ISOXAZOLE-THIAZOLE COMME AGONISTES INVERSES DU RÉCEPTEUR GABA A, UTILES DANS LE TRAITEMENT DE TROUBLES COGNITIFS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2010127974A1

  公开（公告）日：2010-11-11

  The present invention is concerned with isoxazole-thiazole derivatives of formula I, having affinity and selectivity for GABA A α5 receptor, their manufacture, pharmaceutical compositions containing them and their use as therapeutically active substances. The active compounds of the present invention are useful as cognitive enhancer or for the therapeutic and/or prophylactic treatment of cognitive disorders like Alzheimer's disease.

  本发明涉及式I的异恶唑-噻唑衍生物，具有对GABA A α5受体的亲和力和选择性，其制备、含有它们的药物组合物以及它们作为治疗活性物质的用途。本发明的活性化合物可用作认知增强剂或用于治疗和/或预防认知障碍，如阿尔茨海默病。
• AZOLE COMPOUNDS
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1486490A1

  公开（公告）日：2004-12-15

  The present invention provides a compound represented by the formula (I) wherein R1 is a hydrogen atom, a halogen atom, an optionally substituted hydrocarbon group, an optionally substituted heterocyclic group, an optionally substituted hydroxy group, an optionally substituted thiol group or an optionally substituted amino group, A is an optionally substituted cyclic amino group or -NR2-W-D wherein R2 is a hydrogen atom or an alkyl group, W is a bond or a divalent acyclic hydrocarbon group, and D is an optionally substituted cyclic group, an optionally substituted amino group or an optionally substituted acyl group, B is an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group, X is an oxygen atom, a sulfur atom or an optionally substituted nitrogen atom, and Y is a bond or a divalent acyclic hydrocarbon group, or a salt thereof, which is useful for the prophylaxis or treatment of diabetic neuropathy and the like.

  本发明提供了一种由以下式（I）表示的化合物， 其中R1是氢原子、卤原子、可选择取代的碳氢基团、可选择取代的杂环基团、可选择取代的羟基、可选择取代的硫醇基团或可选择取代的氨基， A是可选择取代的环氨基团或-NR2-W-D，其中R2是氢原子或烷基，W是键或二价的非环烃基团，D是可选择取代的环基团、可选择取代的氨基团或可选择取代的酰基团， B是可选择取代的碳氢基团或可选择取代的杂环基团， X是氧原子、硫原子或可选择取代的氮原子，以及 Y是键或二价的非环烃基团，或其盐，用于预防或治疗糖尿病性神经病变等。
• Novel cyclopropane carboxylic acid derivatives
  申请人：Roussel Uclaf

  公开号：US04833163A1

  公开（公告）日：1989-05-23

  Novel isomers and mixtures thereof of cyclopropane carboxylic acid derivatives with a 3-unsaturated side chain of Z geometry of the formula ##STR1## wherein A' is ##STR2## wherein R.sub.13 is selected from the group consisting of hydrogen and CN and R is an optionally unsaturated alkyl of 1 to 18 carbon atoms having insecticidal and nematocidal activity as well as plant and animal acaricidal activity and their preparation.

  环丙烷羧酸衍生物的新异构体及其混合物，具有Z几何构型的3-不饱和侧链，其通式如上所示，其中A'为如上所示的结构，其中R13选自氢和氰基，R为1至18个碳原子的可选不饱和烷基，具有杀虫、杀线虫、植物和动物杀螨活性及其制备方法。
• [EN] MRGPRX2 ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] ANTAGONISTES DE MRGPRX2 POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：DERMIRA INC

  公开号：WO2021092240A1

  公开（公告）日：2021-05-14

  The present disclosure is directed to use of MrgprX2 antagonists in the treatment of inflammatory disorders, e.g., inflammatory disorders of the skin. This invention is also directed to pharmaceutical compositions comprising a MrgprX2 antagonist and a pharmaceutically or orally acceptable carrier for administration.

  本公开涉及在治疗炎症性疾病，例如皮肤炎症性疾病中使用MrgprX2拮抗剂。该发明还涉及包含MrgprX2拮抗剂和药学上或口服可接受的载体用于给药的药物组合物。
• [EN] OPIOID RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RECEPTEURS OPIOIDES
  申请人：LILLY CO ELI

  公开号：WO2004080996A1

  公开（公告）日：2004-09-23

  A compound of the formula I: (I) wherein the variables are as described herein, or a pharmaceutically acceptable salt, solvate, enantiomer, racemate, diastereomer or mixture thereof, formulations and methods of use thereof are disclosed.

  公式I的化合物：（I）其中变量如本文所述，或其药用可接受的盐、溶剂化合物、对映体、拉克酸盐、非对映异构体或其混合物，以及其使用的配方和方法。