2-甲基噻唑-5-甲醛 | 13838-78-3

• 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 - 有机杂环化合物 - 唑类
• 中文名称: 2-甲基噻唑-5-甲醛
• 中文别名: 5-甲基-1,3-噻唑-2-甲醛；5-甲基噻唑-2-甲醛
• 英文名称: 5-methylthiazole-2-carbaldehyde
• 英文别名: 5-methyl-2-thiazolecarboxaldehyde；5-methyl-1,3-thiazole-2-carbaldehyde
• CAS: 13838-78-3
• 化学式: C₅H₅NOS
• mdl: MFCD08060733
• 分子量: 127.167
• InChiKey: UUIAJFQYWAFZEO-UHFFFAOYSA-N

物化性质

• 沸点：
  236.0℃
• 密度：
  1.270
• 闪点：
  96.5℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  58.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934100090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H317,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Methyl-1,3-thiazole-2-carbaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Methyl-1,3-thiazole-2-carbaldehyde
CAS number: 13838-78-3

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H5NOS
Molecular weight: 127.2

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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, 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-甲基噻唑-5-甲醛 在 sodium tetrahydroborate 、 sodium hydride 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 5-Methyl-2-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,3-thiazole
  参考文献：
  名称：

  发现功能选择性的7,8,9,10-四氢-7,10-乙醇-1,2,4-三唑并[3,4-a]酞嗪在α3亚基上作为GABA A受体激动剂。

  摘要：

  我们之前已经确定了7,8,9,10-四氢-7,10-乙醇-1,2,4-三唑并[3,4-a]酞嗪（1）是α（3）的有效部分激动剂。受体亚型，对α（1）的结合亲和力具有5倍的选择性。本文描述了在此核心结构的3位和6位上的取代基的详细研究。尽管评估了广泛的组，但相对于alpha（1）亚型，对alpha（3）亚型的亲和力可达到的最大选择性是12倍（对于57）。尽管大多数类似物在功效上均未显示选择性，但一些类似物确实在α（1）处表现出部分激动作用，而在α（3）处表现出拮抗作用（例如25和75）。但是，测试了两个类似物（93和96），它们都在6位上有三唑取代基，显示出对alpha（3）亚型的疗效明显高于alpha（1）亚型。这是该系列中可以在所需方向上实现选择性的第一个迹象。

  DOI：

  10.1021/jm040883v
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 乙醚 、 N,N-二甲基甲酰胺 作用下， 生成 2-甲基噻唑-5-甲醛
  参考文献：
  名称：

  Iversen; Lund, Acta Chemica Scandinavica (1947), 1966, vol. 20, p. 2649,2655

  摘要：

  DOI：

文献信息

• [EN] SUBSTITUTED PYRIDINE DERIVATIVES AS FABI INHIBITORS<br/>[FR] DÉRIVÉS DE PYRIDINE SUBSTITUÉS EN TANT QU'INHIBITEURS DE FABI
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2013080222A1

  公开（公告）日：2013-06-06

  The present invention provides substituted pyridine derivatives of formula (I), which may be therapeutically useful as as anti-bacterial agents, more particulalrly FabI inhibitors. Formula(I) in which R1 to R5 and L have the meanings given in the specification, and pharmaceutically acceptable salts thereof that are useful in the treatment and prevention in diseases or disorder, in particular their use in diseases or disorder where there is an advantage anti-bacterial agents, more particularly FabI inhibitors. The present invention also provides methods for synthesizing and administering the FabI inhibitor compounds. The present invention also provides pharmaceutical formulations comprising at least one of the FabI inhibitor compounds together with a pharmaceutically acceptable carrier, diluent or excipient therefor.

  本发明提供了式(I)的取代吡啶衍生物，其可能作为抗细菌剂，特别是FabI抑制剂，具有治疗用途。式(I)中，R1至R5和L具有说明书中给出的含义，以及用于治疗和预防疾病或失调的药用可接受盐，特别是在有优势使用抗细菌剂，尤其是FabI抑制剂的疾病或失调中的用途。本发明还提供了合成和管理FabI抑制剂化合物的方法。本发明还提供了包含至少一种FabI抑制剂化合物和用于其的药用可接受载体、稀释剂或助剂的药物制剂。
• [EN] (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING<br/>[FR] DÉRIVÉS DE (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE ET COMPOSÉS ASSOCIÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE POUR LE TRAITEMENT
  申请人：COMENTIS INC

  公开号：WO2009042694A1

  公开（公告）日：2009-04-02

  The present invention provides novel beta-secretase inhibitors and methods for their use, including methods of treating of Alzheimer's disease. (Formula)

  本发明提供了新颖的β-分泌酶抑制剂及其使用方法，包括用于治疗阿尔茨海默病的方法。
• Substituted heterocyclylisoquinolinium salts and compositions and method
  申请人：Sterling Winthrop Inc.

  公开号：US05569655A1

  公开（公告）日：1996-10-29

  Substitutued heterocyclylisoquinolinium salts, pharmaceutical compositions containing them and methods for the treatment or prevention of neurodegenerative disorders or neurotoxic injuries utilizing them.

  取代杂环异喹啉盐，含有它们的药物组合物以及利用它们治疗或预防神经退行性疾病或神经毒性损伤的方法。
• [EN] HETEROCYCLIC DERIVATIVES AS RORGAMMA MODULATORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES EN TANT QUE MODULATEURS RORGAMMA
  申请人：GENFIT

  公开号：WO2016102633A1

  公开（公告）日：2016-06-30

  The present invention provides novel compounds of formula (I) that are modulators of RORgamma. These compounds, and pharmaceutical compositions comprising the same, are suitable means for treating any disease wherein the modulation of RORgamma has therapeutic effects, for instance in autoimmune diseases, autoimmune-related diseases, inflammatory diseases, fibrotic diseases, or cholestatic diseases.

  本发明提供了一种新颖的公式(I)化合物，该化合物是RORgamma的调节剂。这些化合物以及包含相同化合物的药物组合物，适用于治疗任何一种疾病，其中调节RORgamma具有治疗作用，例如在自身免疫性疾病、自身免疫相关疾病、炎症性疾病、纤维化疾病或胆汁淤积性疾病中。
• Design, Synthesis, and Biological Evaluation of Potent and Selective Class IIa Histone Deacetylase (HDAC) Inhibitors as a Potential Therapy for Huntington’s Disease
  作者：Roland W. Bürli、Christopher A. Luckhurst、Omar Aziz、Kim L. Matthews、Dawn Yates、Kathy. A. Lyons、Maria Beconi、George McAllister、Perla Breccia、Andrew J. Stott、Stephen D. Penrose、Michael Wall、Marieke Lamers、Philip Leonard、Ilka Müller、Christine M. Richardson、Rebecca Jarvis、Liz Stones、Samantha Hughes、Grant Wishart、Alan F. Haughan、Catherine O’Connell、Tania Mead、Hannah McNeil、Julie Vann、John Mangette、Michel Maillard、Vahri Beaumont、Ignacio Munoz-Sanjuan、Celia Dominguez

  DOI：10.1021/jm4011884

  日期：2013.12.27

  Inhibition of class IIa histone deacetylase (HDAC) enzymes have been suggested as a therapeutic strategy for a number of diseases, including Huntington’s disease. Catalytic-site small molecule inhibitors of the class IIa HDAC4, -5, -7, and -9 were developed. These trisubstituted diarylcyclopropanehydroxamic acids were designed to exploit a lower pocket that is characteristic for the class IIa HDACs

  有人提出抑制IIa类组蛋白脱乙酰基酶（HDAC）酶可以作为许多疾病的治疗策略，包括亨廷顿氏病。开发了IIa类HDAC4，-5，-7和-9的催化位点小分子抑制剂。这些三取代的二芳基环丙烷异羟肟酸被设计用于开发IIa类HDAC特有的下部口袋，而其他HDAC类中不存在。所选的抑制剂与人HDAC4的催化结构域共结晶。我们以“闭环”形式描述了第一个HDAC4催化域晶体结构，在我们看来代表了生物学相关的构象。我们已经证明这些分子可以区分IIa类HDAC与I类和IIb类亚型。它们表现出药代动力学特性，应该能够评估它们在周围和中枢神经系统疾病中的治疗效果。这些选择性抑制剂提供了用于评估体内临床前模型中潜在功效的手段。