5-(2,4-二甲基噻唑-5-基)-4-甲基-4H-1,2,4-噻唑-3-硫醇 | 263157-05-7

• 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-(2,4-二甲基噻唑-5-基)-4-甲基-4H-1,2,4-噻唑-3-硫醇
• 英文名称: 5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
• 英文别名: 5-(2,4-dimethylthiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol；3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
• CAS: 263157-05-7
• 化学式: C₈H₁₀N₄S₂
• 分子量: 226.326
• InChiKey: VTPTUNHSVKMSOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(2,4-Dimethylthiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
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-(2,4-Dimethylthiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CAS number: 263157-05-7

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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: C8H10N4S2
Molecular weight: 226.3

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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-(2,4-二甲基噻唑-5-基)-4-甲基-4H-1,2,4-噻唑-3-硫醇 在 盐酸 、 potassium carbonate 、 sodium iodide 作用下， 以 N-甲基吡咯烷酮 、 甲醇 、 乙醚 、 丙酮 为溶剂， 反应 47.0h， 生成 5-chloro-1'-(3-{[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}propyl)-2,3-dihydrospiro[indene-1,3'-pyrrolidine] hydrochloride
  参考文献：
  名称：

  WO2007/125061

  摘要：

  公开号：
• 作为产物：
  描述：

  2,4-二甲基噻唑-5-羧酸乙酯 在 肼 作用下， 以 乙醇 为溶剂， 生成 5-(2,4-二甲基噻唑-5-基)-4-甲基-4H-1,2,4-噻唑-3-硫醇
  参考文献：
  名称：

  WO2007/125061

  摘要：

  公开号：

文献信息

• PROCESS FOR PREPARING HETEROCYCLIC DERIVATIVES
  申请人：Bacchi Sergio

  公开号：US20070232808A1

  公开（公告）日：2007-10-04

  The present invention relates to a novel process, useful for preparing key intermediates of formula (I) in the synthesis of various compounds, among them compounds which are potent and specific antagonists of D3 receptors, in which X may be Nitrogen or Sulfur; Het means aryl or heteroaryl; each of which may be substituted by 1 to 4 groups J selected from: halogen, C1-C6 alkyl C1-C6 alkoxy, halo C1-C6 alkyl C2-C6 alkenyl, C2-C6 alkynyl, halo C1-C6 alkoxy, —C(O)R 1 , nitro, hydroxy, —NR 2 R 3 , cyano or a group Z; R 1 is a C1-C4 alkyl —OR 3 or —NR 3 R 4 ; R 2 is hydrogen or C1-C6 alkyl; R 3 is hydrogen or C1-C6 alkyl; R is H, C1-C6 alkyl aryl, benzyl; each of which may be substituted by 1 to 4 groups J; according to the following Scheme 1: in which step a means a reaction in basic conditions of compounds (IIA) with 3-thiosemicarbazide derivatives, followed by a treatment with an inorganic base and n-propane phosphonic cyclic anhydride and final pH adjustment with inorganic acids to give compounds of formula (II).

  该发明涉及一种新型工艺，用于制备公式（I）中的关键中间体，在合成各种化合物中起作用，其中这些化合物是D3受体的有效和特异性拮抗剂， 其中 X 可以是氮或硫； Het 表示芳基或杂环芳基；每个可以被1至4个J基团取代，所述J基团选自： 卤素，C1-C6烷基，C1-C6烷氧基，卤代C1-C6烷基，C2-C6烯基，C2-C6炔基，卤代C1-C6烷氧基，—C(O)R 1 ，硝基，羟基，—NR 2 R 3 ，氰基或Z基团； R 1 是C1-C4烷基，—OR 3 或—NR 3 R 4 ； R 2 是氢或C1-C6烷基； R 3 是氢或C1-C6烷基； R 是H，C1-C6烷基芳基，苄基；每个可以被1至4个J基团取代； 根据以下Scheme 1： 其中 步骤a表示化合物（IIA）在碱性条件下与3-硫代脲衍生物发生反应，然后经过与无机碱和正丙磷酸环状酐的处理，并最终通过无机酸进行pH调节，得到公式（II）的化合物。
• [EN] COMPOUNDS HAVING AFFINITY FOR THE DOPAMINE D3 RECEPTOR AND USES THEREOF IN MEDICINE<br/>[FR] COMPOSES POSSEDANT UNE AFFINITE POUR LE RECEPTEUR DE DOPAMINE D3 ET UTILISATIONS DE CES COMPOSES EN MEDECINE
  申请人：GLAXO GROUP LTD

  公开号：WO2006002928A1

  公开（公告）日：2006-01-12

  Compounds of formula (I) or a salt thereof are disclosed, wherein A, m R1, R2, R3, q, W1, W2, R4 and R5 are as defined in the description. Processes for preparation and uses of the compounds in medicine, for example for the treatment of schizophrenia or drug dependency, are also disclosed.

  公开了化合物的公式(I)或其盐，其中A，m，R1，R2，R3，q，W1，W2，R4和R5如描述中所定义。还公开了制备这些化合物的方法以及在医学中的用途，例如用于治疗精神分裂症或药物依赖症。
• Additional heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：Edwards Louise

  公开号：US20050272779A1

  公开（公告）日：2005-12-08

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包含该化合物的药物配方，以及利用该化合物预防和/或治疗mGluR5受体介导的疾病的用途。
• Compounds
  申请人：Arora Jalaj

  公开号：US20060122397A1

  公开（公告）日：2006-06-08

  The present invention relates to new compounds of formula I, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  本发明涉及化合物I的新化合物，其制备过程和其中制备的新中间体，含有该化合物的制药配方以及在治疗中使用该化合物的用途。
• ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS
  申请人：Edwards Louise

  公开号：US20080045571A1

  公开（公告）日：2008-02-21

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包括含有该化合物的制药配方，以及该化合物在预防和/或治疗mGluR5受体介导的疾病中的使用。