2-溴-5-甲基-1,3,4-噻二唑 | 54044-79-0

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 2-溴-5-甲基-1,3,4-噻二唑
• 英文名称: 2-bromo-5-methyl-1,3,4-thiadiazole
• 英文别名: 5-bromo-2-methyl-1,3,4-thiadiazole；2-Brom-5-methyl-1,3,4-thiadiazol
• CAS: 54044-79-0
• 化学式: C₃H₃BrN₂S
• mdl: MFCD00518965
• 分子量: 179.04
• InChiKey: NSMKWTGDPQHTDH-UHFFFAOYSA-N

物化性质

• 熔点：
  105-110 °C
• 沸点：
  242.0±23.0 °C(Predicted)
• 密度：
  1.830±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在2-8°C的环境中，避免光照，并且需要保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-5-methyl-1,3,4-thiadiazole
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
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: 2-Bromo-5-methyl-1,3,4-thiadiazole
CAS number: 54044-79-0

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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.
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: C3H3BrN2S
Molecular weight: 179.0

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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 bromide, 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-溴-5-甲基-1,3,4-噻二唑 在 甲醇 、 三乙胺 、 铂 作用下， 生成 2-甲基-1,3,4-噻二唑
  参考文献：
  名称：

  Goerdeler et al., Chemische Berichte, 1956, vol. 89, p. 1534,1540

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氨基-5-甲基-1,3,4-噻二唑 生成 2-溴-5-甲基-1,3,4-噻二唑
  参考文献：
  名称：

  各种卤代二唑被甲醇离子亲核取代的动力学研究

  摘要：

  已经制备了许多卤素取代的1,2,3和1,3,4-噻二唑，已经研究了它们对甲醇离子的反应性并报道了动力学参数。

  DOI：

  10.1002/jhet.5570110314

文献信息

• [EN] PARG INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE PARG
  申请人：CANCER REC TECH LTD

  公开号：WO2016097749A1

  公开（公告）日：2016-06-23

  The present invention relates to compounds of formula I that function as inhibitors of PARG (Poly ADP-ribose glycohydrolase) enzyme activity: wherein R1a, R1b, R1c, R1d, R1e, W, X1, X2, X3, X4, X5, X6, X7, c are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, as well as other diseases or conditions in which PARG activity is implicated.

  本发明涉及作为PARG（Poly ADP-ribose glycohydrolase）酶活性抑制剂的化合物I的公式，其中R1a、R1b、R1c、R1d、R1e、W、X1、X2、X3、X4、X5、X6、X7、c分别如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增殖性疾病（如癌症）以及其他涉及PARG活性的疾病或症状中的用途。
• [EN] COMT INHIBITORS<br/>[FR] INHIBITEURS DE COMT
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014102233A1

  公开（公告）日：2014-07-03

  The present invention relates to compounds of formula (I), wherein the substituents are described in claim 1 and to the pharmaceutically acceptable salts thereof. These compounds inhibit the enzyme catechol-O-methyltransferase (COMT). The compounds may be used for the treatment of Parkinson's disease, depression, cognitive impairment and motor symptoms, resistant depression, cognitive impairment, mood and negative symptoms of schizophrenia.

  本发明涉及式(I)的化合物，其中取代基如权利要求1所述，并且其药学上可接受的盐。这些化合物抑制酶儿茶酚-O-甲基转移酶(COMT)。这些化合物可用于治疗帕金森病、抑郁症、认知障碍和运动症状、抗抑郁症、认知障碍、情绪和精神分裂症的消极症状。
• [EN] BICYCLIC INHIBITORS OF HISTONE DEACETYLASE<br/>[FR] INHIBITEURS BICYCLIQUES DE L'HISTONE DÉSACÉTYLASE
  申请人：RODIN THERAPEUTICS INC

  公开号：WO2020014602A1

  公开（公告）日：2020-01-16

  Provided herein are compounds of Formula I and pharmaceutically acceptable salts and compositions thereof, which are useful for treating a variety of conditions associated with histone deacetylases (HDAC).

  本文提供了公式I的化合物及其药用盐和组合物，这些化合物对治疗与组蛋白去乙酰化酶（HDAC）相关的各种疾病条件有用。
• [EN] TETRAHYDROQUINOLINE DERIVATIVES AND THEIR PHARMACEUTICAL USE<br/>[FR] DÉRIVÉS DE TÉTRAHYDROQUINOLINE ET LEUR UTILISATION PHARMACEUTIQUE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011054841A1

  公开（公告）日：2011-05-12

  Tetrahydroquinoline compounds of Formula (I) and salts thereof, pharmaceutical compositions containing such compounds and their use in therapy.

  Formula (I)的四氢喹啉化合物及其盐，含有这种化合物的药物组合物以及它们在治疗中的用途。
• Anti-allergic five membered heterocyclic ring containing N-(bicyclic
  申请人：Janssen Pharmaceutica, N.V.

  公开号：US04634704A1

  公开（公告）日：1987-01-06

  Five membered heterocyclic ring containing N-(bicyclic heterocyclyl)-4-piperidinamines having histamine and serotonine antagonistic activity which compounds are useful agents in the treatment of allergic diseases.

  含有N-(双环杂环基)-4-哌啶胺基的五元杂环环，具有组胺和5-羟色胺拮抗活性的化合物，这些化合物是治疗过敏病的有用药剂。