4-噻唑乙酸 | 7504-44-1

• 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: 4-噻唑乙酸
• 中文别名: 2-(4-噻唑基)乙酸
• 英文名称: 2-(thiazol-4-yl)acetic acid
• 英文别名: thiazol-4-yl acetic acid；4-Thiazoleacetic acid；2-(1,3-thiazol-4-yl)acetic acid
• CAS: 7504-44-1
• 化学式: C₅H₅NO₂S
• mdl: MFCD09991935
• 分子量: 143.166
• InChiKey: PISMJKGQNDOCGA-UHFFFAOYSA-N

物化性质

• 熔点：
  139 °C
• 沸点：
  313.7±17.0 °C(Predicted)
• 密度：
  1.437±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  78.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• WGK Germany：
  3
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Thiazol-4-ylacetic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H318: Causes serious eye damage
H412: Harmful to aquatic life with long lasting effects
P273: Avoid release to the environment
P280: Wear protective gloves/protective clothing/eye protection/face protection
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: 1,3-Thiazol-4-ylacetic acid
CAS number: 7504-44-1

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H5NO2S
Molecular weight: 143.2

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-噻唑乙酸,乙酯	ethyl 2-(thiazol-4-yl)acetate	120155-43-3	C7H9NO2S	171.22
  2-溴-4-噻唑乙酸乙酯	ethyl 2-(2-bromothiazol-4-yl)acetate	56355-79-4	C7H8BrNO2S	250.116
  2-氨基-4-噻唑乙酸乙酯	ethyl 2-amino-1,3-thiazol-4-acetate	53266-94-7	C7H10N2O2S	186.235

反应信息

• 作为反应物：
  描述：

  4-噻唑乙酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 N,O-Bis(trimethylsilyl)acetamide 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成 5-[5-amino-7-(4-fluorophenyl)-2-[(1,3-thiazol-4-yl)methyl][1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methyl-1,2-dihydropyridin-2-one
  参考文献：
  名称：

  WO2020052631A5

  摘要：

  公开号：

  WO2020052631A5
• 作为产物：
  描述：

  2-氨基-4-噻唑乙酸乙酯 在 氢氧化钾 、 乙醇 、 磷酸 、 硝酸 、 镍 、 二乙胺 、 sodium nitrite 作用下， 生成 4-噻唑乙酸
  参考文献：
  名称：

  了解噻唑-4-羧酸和噻唑-4-乙酸

  摘要：

  DOI：

  10.1002/hlca.660280147

文献信息

• [EN] IMIDAZOPYRROLOPYRIDINE AS INHIBITORS OF THE JAK FAMILY OF KINASES<br/>[FR] IMIDAZOPYRROLOPYRIDINE EN TANT QU'INHIBITEURS DE LA FAMILLE JAK DE KINASES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2018112382A1

  公开（公告）日：2018-06-21

  2-((1r,4r)-4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexyl)acetonitrile compounds, pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions mediated by JAK, such as inflammatory bowel disease.

  2-((1r,4r)-4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexyl)acetonitrile化合物，含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗由JAK介导的疾病状态、紊乱和疾病，如炎症性肠病的方法。
• Benzamide compounds as apo b secretion inhibitors
  申请人：——

  公开号：US20040058903A1

  公开（公告）日：2004-03-25

  The present invention relates to compounds of the formula (I) wherein R 1 and R 2 are each independently lower alkyl lower alkenyl, acyl, amino, lower alkoxy, lower cycloalkyloxy, aryl, aryloxy, sulfooxy, mercapto, sulfo, hydrogen, halogen, nitro, cyano or hydroxy, or may form a ring structure; Q 1 is N or CH; L is optionally substituted unsaturated 3 to 10-membered heterocyclic group; X is optionally substituted monocyclic arylene or monocyclic heteroarylene; Y is -(A 1 ) m -(A 2 ) n -(A 4 ) k -; Z is directbond, —CH2-, —NH— or —O—; and R is hydrogen or lower alkyl, or a salt thereof The compounds of the present invention inhibit apolipoprotein B (Apo B) secretion and are useful as a medicament for prophylactic and treatment of diseases or conditions resulting from elevated circulating levels of Apo B.

  本发明涉及式(I)的化合物，其中R1和R2分别独立地为较低的烷基较低的烯基、酰基、氨基、较低的烷氧基、较低的环烷氧基、芳基、芳氧基、磺氧基、巯基、磺基、氢、卤素、硝基、氰基或羟基，或者可以形成环结构；Q1为N或CH；L是可选的取代的不饱和的3到10元杂环基；X是可选的取代的单环芳基或单环杂芳基；Y是-(A1)m-(A2)n-(A4)k-；Z是直键，-CH2-，-NH-或-O-；R为氢或较低的烷基，或其盐。本发明的化合物抑制载脂蛋白B（Apo B）的分泌，并可用作预防和治疗由于载脂蛋白B循环水平升高而导致的疾病或症状的药物。
• Novel Imidazo[4,5-c]Quinoline And Imidazo[4,5-c][1,5]Naphthyridine Derivatives As LRRK2 Inhibitors
  申请人：Pfizer Inc.

  公开号：US20170073343A1

  公开（公告）日：2017-03-16

  The present invention provides novel imidazo[4,5-c]quinoline and imidazo[4,5-c][1,5]naphthyridine derivatives of Formula (I), and the pharmaceutically acceptable salts thereof wherein R 1 , R 1a , R 1b , R 2 , R 4 , R 5 , R 6 , X and Z are as defined in the specification. The invention is also directed to pharmaceutical compositions comprising the compounds of Formula (I) and to use of the compounds in the treatment of diseases associated with LRRK2, such as neurodegenerative diseases including Parkinson's disease or Alzheimer's disease, cancer, Crohn's disease or leprosy.

  本发明提供了新颖的咪唑并[4,5-c]喹啉和咪唑并[4,5-c][1,5]萘啉衍生物的化合物(I)及其药学上可接受的盐，其中R1、R1a、R1b、R2、R4、R5、R6、X和Z如规范中所定义。该发明还涉及包含化合物(I)的药物组合物，以及利用这些化合物治疗与LRRK2相关的疾病，如神经退行性疾病包括帕金森病或阿尔茨海默病、癌症、克罗恩病或麻风病。
• Structure–Activity Relationships of Spectinamide Antituberculosis Agents: A Dissection of Ribosomal Inhibition and Native Efflux Avoidance Contributions
  作者：Jiuyu Liu、David F. Bruhn、Robin B. Lee、Zhong Zheng、Tanja Janusic、Dimitri Scherbakov、Michael S. Scherman、Helena I. Boshoff、Sourav Das、Rakesh、Samanthi L. Waidyarachchi、Tiffany A. Brewer、Begoña Gracia、Lei Yang、John Bollinger、Gregory T. Robertson、Bernd Meibohm、Anne J. Lenaerts、Jose Ainsa、Erik C. Böttger、Richard E. Lee

  DOI：10.1021/acsinfecdis.6b00158

  日期：2017.1.13

  Spectinamides are a novel class of antitubercular agents with the potential to treat drug-resistant tuberculosis infections. Their antitubercular activity is derived from both ribosomal affinity and their ability to overcome intrinsic efflux mediated by the Mycobacterium tuberculosis Rv1258c efflux pump. This study explores the structure–activity relationships through analysis of 50 targeted spectinamides

  Spectinamides是一类新型的抗结核药，具有治疗耐药性结核感染的潜力。它们的抗结核活性来源于核糖体亲和力和克服结核分枝杆菌介导的内在外排的能力RV1258C外排泵。这项研究通过分析50种靶向Sp​​ectinamides探索了结构-活性关系。评价化合物的核糖体翻译抑制作用，Rv1258c外排泵缺陷型和野生型结核菌株中的MIC活性，以及​​在急性肺结核感染模型中的功效。这项研究的结果显示出狭窄的结构-活性关系，与紧密的核糖体结合口袋和克服天然外排的严格结构要求相一致。使用分子动力学模拟对核糖体抑制数据的合理化表明，卤代Spectinamides形成稳定的复合物，与长期观察到的抗生素作用一致。结核分枝杆菌。此处详述的构效关系强调了在抗结核药物设计中必须检查外排介导的耐药性，并证明可以通过合成修饰克服内在排泄。了解此类结构要求的能力产生了多种新的取代的Spectinamides，它们可能
• Über Carbonsäuren des Thiazols
  作者：H. Erlenmeyer、J. Junod、W. Guex、M. Erne

  DOI：10.1002/hlca.19480310519

  日期：——

  Es wird über die Synthesen und die Eigenschaften der Thiazol-2,4-dicarbonsäure und der Thiazoltricarbonsäure berichtet. Weiterhin wird die Darstellung der 4-Methylthiazol-2-essigsäure aus dem Thioamid des Malonsäureäthylesters und die Darstellung der Thiazol-4-essigsäure-5-carbonsäure beschrieben.

  报道了噻唑-2，4-二羧酸和噻唑三羧酸的合成和性质。此外，还描述了由丙二酸乙酯的硫酰胺制备4-甲基噻唑-2-乙酸和噻唑-4-乙酸-5-羧酸的制备。