5-甲基-1,3-噻唑-4-甲酸 | 120237-76-5

• 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: 5-甲基-1,3-噻唑-4-甲酸
• 中文别名: 5-甲基噻唑-4-羧酸；5-甲基噻唑-4-甲酸
• 英文名称: 5-methylthiazole-4-carboxylic acid
• 英文别名: 5-methyl-1,3-thiazole-4-carboxylic acid
• CAS: 120237-76-5
• 化学式: C₅H₅NO₂S
• mdl: MFCD06738813
• 分子量: 143.166
• InChiKey: OIWNDJQQIMISPC-UHFFFAOYSA-N

物化性质

• 沸点：
  303.6±22.0 °C(Predicted)
• 密度：
  1.418±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  9
• 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：
  78.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Methylthiazole-4-carboxylic acid
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: 5-Methylthiazole-4-carboxylic acid
CAS number: 120237-76-5

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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.
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: 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

反应信息

• 作为反应物：
  描述：

  5-甲基-1,3-噻唑-4-甲酸 在 4-二甲氨基吡啶 氯化亚砜 、 lithium hydroxide monohydrate 、 水 、 potassium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 42.0h， 生成 tert-butyl 3-(4-oxo-4H-pyrrolo[3,4-d]thiazol-5(6H)-yl)azetidine-1-carboxylate
  参考文献：
  名称：

  DI-AZETIDINYL DIAMIDE AS MONOACYLGLYCEROL LIPASE INHIBITORS

  摘要：

  揭示了用于治疗各种疾病、综合症、症状和障碍的化合物、组合物和方法，包括疼痛。这些化合物由以下式（I）表示： 其中Q和Z在此处定义。

  公开号：

  US20120058986A1
• 作为产物：
  描述：

  2-氨基-5-甲基噻唑-4-甲酸甲酯 在 lithium hydroxide 、 亚膦酸 、 sodium nitrite 作用下， 以 甲醇 为溶剂， 生成 5-甲基-1,3-噻唑-4-甲酸
  参考文献：
  名称：

  通过简单的生物等排代换鉴定有效的I型MetAP抑制剂。第1部分：噻唑-4-羧酸噻唑-2-基酰胺衍生物的合成和SAR的初步研究。

  摘要：

  根据简单的生物立体置换方法，从先前报道的吡啶-2-甲酸噻唑-2-基酰胺（PCAT）MetAP抑制剂中，设计并合成了一系列噻唑-4-羧酸噻唑-2-基酰胺（TCAT，4）衍生物。SAR的初步研究表明，与相应的PCAT化合物相比，这些TCAT系列化合物显示出不同的活性和选择性。这些发现为设计和发现更有效的I型MetAP抑制剂提供了有用的信息。

  DOI：

  10.1016/j.bmcl.2005.05.055

文献信息

• [EN] 2-(1H-INDOLE-3-CARBONYL)-THIAZOLE-4-CARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS ARYL HYDROCARBON RECEPTOR (AHR) AGONISTS FOR THE TREATMENT OF E.G. ANGIOGENESIS IMPLICATED OR INFLAMMATORY DISORDERS<br/>[FR] DÉRIVÉS DE 2-(1H-INDOLE-3-CARBONYL)-THIAZOLE-4-CARBOXAMIDE ET COMPOSÉS CORRESPONDANTS UTILISÉS EN TANQUE QUE AGONISTES DU RÉCEPTEUR D'HYDROCARBURE ARYLE (AHR) UTILISÉS POUR LE TRAITEMENT DE, P.EX., DE L'ANGIOGENÈSE IMPLIQUÉE OU DE TROUBLES INFLAMMATOIRES
  申请人：IKENA ONCOLOGY INC

  公开号：WO2021127302A1

  公开（公告）日：2021-06-24

  2-(1H-lndole-3-carbonyl)-thiazole-4-carboxamide derivatives and the corresponding imidazole, oxazole and thiophene derivatives and related compounds as aryl hydrocarbon receptor (AHR) agonists for the treatment of angiogenesis implicated disorders, such as e.g. retinopathy, psoriasis, rheumatoid arthritis, obesity and cancer, or inflammatory disorders. The present description discloses the synthesis and characterisation of exemplary compounds as well as pharmacological data thereof (e.g. pages 27 to 32 and 59 to 219; examples 1 to 8; compounds 1-1 to 1-97; tables 1-a, 2 and 3).

  2-(1H-吲哚-3-甲酰基)-噻唑-4-羧酰胺衍生物及相应的咪唑、噁唑和噻吩衍生物以及相关化合物作为芳香烃受体（AHR）激动剂，用于治疗涉及血管生成的疾病，例如视网膜病变、银屑病、类风湿性关节炎、肥胖和癌症，或炎症性疾病。本说明书揭示了示例化合物的合成和表征以及其药理数据（例如第27至32页和59至219页；示例1至8；化合物1-1至1-97；表1-a、2和3）。
• [EN] BENZODIOXANE DERIVATIVES AND THEIR PHARMACEUTICAL USE<br/>[FR] DÉRIVÉS DE BENZODIOXANE ET LEUR UTILISATION PHARMACEUTIQUE
  申请人：ORION CORP

  公开号：WO2018002437A1

  公开（公告）日：2018-01-04

  Compounds of formula (I): wherein Ra and Rb are as defined in the claims, exhibit alpha2C antagonistic activity and are thus useful as alpha2C antagonists.

  式(I)的化合物：其中Ra和Rb如权利要求中定义的，具有α2C拮抗活性，因此可用作α2C拮抗剂。
• FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF
  申请人：Sakai Nozomu

  公开号：US20090137595A1

  公开（公告）日：2009-05-28

  The present invention provides a fused heterocyclic derivative having a potent kinase inhibitory activity and use thereof. A compound represented by the formula (I): wherein each symbol is as defined in the specification, except a particular compound, or a salt thereof, and a pharmaceutical agent containing the compound or a prodrug thereof, which is a kinase (VEGFR, VEGFR2, PDGFR, Raf) inhibitor, an angiogenesis inhibitor, an agent for the prophylaxis or treatment of cancer, a cancer growth inhibitor or a cancer metastasis suppressor.

  本发明提供了一种具有强大激酶抑制活性的融合杂环衍生物及其用途。 一种由以下式（I）表示的化合物： 其中除了特定化合物或其盐外，每个符号如规范中定义，以及含有该化合物或其前药的药用剂，该化合物是激酶（VEGFR、VEGFR2、PDGFR、Raf）抑制剂，血管生成抑制剂，用于癌症的预防或治疗的药剂，癌症生长抑制剂或癌症转移抑制剂。
• [EN] 5,6,7,8-TETRAHYDRO[1,2,4]TRIAZOLO[4,3-a]PYRAZINE DERIVATIVES AS P2X7 MODULATORS<br/>[FR] DÉRIVÉS DE 5,6,7,8-TÉTRAHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZINE COMME MODULATEURS DE P2X7
  申请人：GLAXO GROUP LTD

  公开号：WO2010125102A1

  公开（公告）日：2010-11-04

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt thereof wherein A is hydrogen, C1-4alkyl, C3-6cycloalkyl, C1-3alkoxy, C1-3alkoxy C1-4alkyl, C1-2fluoroalkyl, halogen, NR6 R7, optionally substituted heteroaryl (Het), or optionally substituted phenyl, and R1, R2, R3, R4, R5, R6 and R7 are as defined in the description. The compounds or salts are thought to modulate P2X7 receptor function and to be capable of antagonizing the effects of ATP at the P2X7 receptor. The invention also provides the use of the compound or salt in the treatment or prophylaxis of, for example, inflammatory pain, neuropathic pain, visceral pain, rheumatoid arthritis, osteoarthritis or neurodegenerative disorders.

  本发明提供了一种式(I)化合物或其药学上可接受的盐，其中A为氢、C1-4烷基、C3-6环烷基、C1-3烷氧基、C1-3烷氧基C1-4烷基、C1-2氟烷基、卤素、NR6 R7、任选取代的杂芳基(Het)或任选取代的苯基，且R1、R2、R3、R4、R5、R6和R7如说明书中所定义。这些化合物或盐被认为能够调节P2X7受体功能，并能拮抗ATP在P2X7受体上的作用。本发明还提供了该化合物或盐在治疗或预防例如炎症性疼痛、神经性疼痛、内脏疼痛、类风湿性关节炎、骨关节炎或神经退行性疾病中的用途。
• [EN] SUBSTITUTED HYDANTOINAMIDES AS ADAMTS7 ANTAGONISTS<br/>[FR] HYDANTOÏNAMIDES SUBSTITUÉS UTILISÉS EN TANT QU'ANTAGONISTES D'ADAMTS7
  申请人：BAYER AG

  公开号：WO2021094436A1

  公开（公告）日：2021-05-20

  The application relates to substituted hydantoinamides of formula (I) as ADAMTS7 antagonists, to processes for their preparation, their use alone or in combination for the treatment or prophylaxis of diseases, in particular of cardiovascular diseases, including atherosclerosis, coronary artery disease (CAD), peripheral vascular disease (PAD), arterial occlusive disease or restenosis after angioplasty. R1 is hydrogen, alkyl, cycloalkyl, heterocycloalkyl, heteroaryl or phenyl; R2 is hydrogen, cyano, halogen, alkylsulfonyl, alkyl, cycloalkyl or alkoxy; R3, R4, R5, R6, R7 and R8 are independently hydrogen, halogen, alkyl or alkoxy; most groups being optionally substituted; with the proviso that at least one of R2, R3, R4 is H; X1, X2, X3, X4, X5 and X6 are independently N or C; with the proviso that in each ring maximal one X is N.

  本申请涉及式(I)所示的取代脒酰胺作为ADAMTS7拮抗剂，涉及它们的制备过程，以及它们单独或组合用于治疗或预防疾病，特别是心血管疾病，包括动脉粥样硬化、冠心病(CAD)、外周血管病(PAD)、动脉闭塞性疾病或血管成形术后的再狭窄。R1是氢、烷基、环烷基、杂环烷基、杂芳基或苯基；R2是氢、氰基、卤素、烷基亚磺酰基、烷基、环烷基或烷氧基；R3、R4、R5、R6、R7和R8独立的是氢、卤素、烷基或烷氧基；大多数基团可被选择性地取代；条件是至少R2、R3、R4中的一个为H；X1、X2、X3、X4、X5和X6独立的是N或C；条件是每个环中最多只有一个X是N。