3-溴-5-氯-1,2,4-噻重氮 | 37159-60-7

• 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 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 3-溴-5-氯-1,2,4-噻重氮
• 中文别名: 3-溴-5-氯-1,2,4-噻二唑
• 英文名称: 3-bromo-5-chloro-[1,2,4]thiadiazole
• 英文别名: 3-Brom-5-chlor-1,2,4-thiadiazol；3-Bromo-5-chloro-1,2,4-thiadiazole
• CAS: 37159-60-7
• 化学式: C₂BrClN₂S
• mdl: MFCD00799287
• 分子量: 199.458
• InChiKey: CXUWGEWQRCXJDC-UHFFFAOYSA-N

物化性质

• 熔点：
  24-25 °C
• 沸点：
  192-194 °C
• 密度：
  2.161 (estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335

SDS

Name:	3-Bromo-5-Chloro-1 2 4-Thiadiazole Material Safety Data Sheet
Synonym:	None known
CAS:	37159-60-7

Section 1 - Chemical Product MSDS Name:3-Bromo-5-Chloro-1 2 4-Thiadiazole Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
37159-60-7	3-Bromo-5-Chloro-1,2,4-Thiadiazole	ca 100	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 37159-60-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: almost colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 192 - 194 deg C @ 760.00mm Hg
Freezing/Melting Point: 24 - 25 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: slightly soluble in water
Specific Gravity/Density:
Molecular Formula: C2BrClN2S
Molecular Weight: 199.46

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide, hydrogen sulfide, bromine fumes, oxides of chlorine.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 37159-60-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Bromo-5-Chloro-1,2,4-Thiadiazole - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 37159-60-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 37159-60-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 37159-60-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

应用
3-溴-5-氯-1,2,4-噻二唑是一种杂环有机物，可用作有机中间体。
制备
3-溴-5-氯-1,2,4-噻二唑可用于制备3-溴-1,2,4-噻二唑-5-胺和1,2,4-噻二唑类OLED出光层材料。

反应信息

• 作为反应物：
  描述：

  3-溴-5-氯-1,2,4-噻重氮 在 氨 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以64%的产率得到3-溴-1,2,4-噻二唑-5-胺
  参考文献：
  名称：

  从常见的前体轻松合成取代的5-氨基-和3-氨基-1,2,4-噻二唑

  摘要：

  已经实现了从常见的前体开始合成取代的5-氨基-和3-氨基-1,2,4-噻二唑的新颖方法。通过钯催化的Suzuki-Miyaura偶联进行的衍生化作用可以围绕该药学相关核心快速制备类似物。FMO计算可合理化所观察到的在氯上偶合的化学选择性。

  DOI：

  10.1021/ol902371y
• 作为产物：
  描述：

  二-(3-溴-1,2,4-噻二唑-5-基)-二硫醚 在 氯 作用下， 以 溶剂黄146 为溶剂， 生成 3-溴-5-氯-1,2,4-噻重氮
  参考文献：
  名称：

  部分1,2,4-噻二唑基-亚磺酰氯的合成及性质

  摘要：

  由N-氰基-亚氨二硫代碳酸的二钾盐与氯气生成3-氯-1,2,4-噻二唑-5-亚磺酰氯，在潮湿空气中变为双-3-氯-1,2,4-噻二唑基-(5)--二硫化物(9)分解；1与溴反应形成双-3-溴-1,2,4-噻二唑基-(5)--二硫化物，后者与伯胺形成相应的次磺酰胺。

  DOI：

  10.1002/ardp.19723050511

文献信息

• [EN] AZOLE COMPOUNDS AS PIM INHIBITORS<br/>[FR] COMPOSÉS D'AZOLE UTILISÉS EN TANT QU'INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2012129338A1

  公开（公告）日：2012-09-27

  The invention relates to bicyclic compounds of formulas I and Ia, and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  该发明涉及公式I和Ia的双环化合物及其盐。在某些实施例中，该发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，该发明涉及包含本文所披露的化合物的药物组合物，以及它们在预防和治疗Pim激酶相关疾病和病症，尤其是癌症中的用途。
• [EN] METABOTROPIC GLUTAMATE RECEPTOR NEGATIVE ALLOSTERIC MODULATORS (NAMS) AND USES THEREOF<br/>[FR] MODULATEURS ALLOSTÉRIQUES NÉGATIFS (NAM) DU RÉCEPTEUR MÉTABOTROPIQUE DU GLUTAMATE ET UTILISATIONS DE CEUX-CI
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2015191630A1

  公开（公告）日：2015-12-17

  Provided herein are small molecule active metabotropic glutamate subtype-2 and -3 receptor negative allosteric modulators (NAMs), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了小分子活性代谢型谷氨酸亚型-2和-3受体负向变构调节剂（NAMs），包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• Azabicyclic compounds are central nervous system active agents
  申请人：——

  公开号：US20040044029A1

  公开（公告）日：2004-03-04

  Compounds of formula (I) 1 are novel CNS active agents that are useful for treating pain and for treating other disorders associated with the cholinergic system.

  公式(I)1的化合物是新颖的中枢神经系统活性剂，用于治疗疼痛以及治疗与胆碱能系统相关的其他疾病。
• Pharmacological evaluation of novel (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives as TRPV4 antagonists for the treatment of pain
  作者：Naoki Tsuno、Akira Yukimasa、Osamu Yoshida、Shinji Suzuki、Hiromi Nakai、Tomoyuki Ogawa、Motohiro Fujiu、Kenji Takaya、Azusa Nozu、Hiroki Yamaguchi、Hidetoshi Matsuda、Satoko Funaki、Natsue Yamanada、Miki Tanimura、Daiki Nagamatsu、Toshiyuki Asaki、Narumi Horita、Miyuki Yamamoto、Mikie Hinata、Masahiko Soga、Masayuki Imai、Yasuhide Morioka、Toshiyuki Kanemasa、Gaku Sakaguchi、Yasuyoshi Iso

  DOI：10.1016/j.bmc.2017.02.047

  日期：2017.4

  A novel series of (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives were identified as selective transient receptor potential vanilloid 4 (TRPV4) channel antagonist and showed analgesic effect in Freund's Complete Adjuvant (FCA) induced mechanical hyperalgesia model in guinea pig and rat. Modification of right part based on the compound 16d which was disclosed in our previous

  一系列新的（6-氨基吡啶-3-基）（4-（吡啶-2-基）哌嗪-1-基）甲酮衍生物被鉴定为选择性瞬时受体电位香草酸4（TRPV4）通道拮抗剂，并显示出镇痛作用。弗氏完全佐剂（FCA）诱导的豚鼠和大鼠机械性痛觉过敏模型。根据我们先前的来文中披露的基于化合物16d的右侧部分的修改导致将化合物26i鉴定为旗舰化合物。在本文中，我们描述了这些衍生物左右两侧的设计，合成和构效关系（SAR）分析的详细信息（图1）。
• [EN] GLP-1R MODULATING COMPOUNDS<br/>[FR] COMPOSÉS MODULATEURS DE GLP-1R
  申请人：GILEAD SCIENCES INC

  公开号：WO2021081207A1

  公开（公告）日：2021-04-29

  The present disclosure provides GLP-1R agonists, and compositions, methods, and kits thereof. Such compounds are generally useful for treating a GLP-1R mediated disease or condition in a human.

  本公开提供GLP-1R激动剂，以及其组合物、方法和试剂盒。这些化合物通常用于治疗人体中GLP-1R介导的疾病或症状。