5-溴-2,1,3-苯并恶唑 | 51376-06-8

• 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 - 苯并恶二唑类
• 中文名称: 5-溴-2,1,3-苯并恶唑
• 中文别名: 5-溴苯并氧杂二唑；5-溴-2,1,3-苯噁恶唑
• 英文名称: 5-bromo-benzo[1,2,5]oxadiazole
• 英文别名: 5-bromobenzo[c][1,2,5]oxadiazole；5-bromo-2,1,3-benzoxadiazole；5-bromobenzofurazan；5-Brombenzofurazan
• CAS: 51376-06-8
• 化学式: C₆H₃BrN₂O
• 分子量: 199.007
• InChiKey: ZWDFFESFCIACQC-UHFFFAOYSA-N

物化性质

• 熔点：
  72 °C
• 沸点：
  255.8±32.0 °C(Predicted)
• 密度：
  1.826±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Name:	5-Bromo-2 1 3-benzoxadiazole 97% Material Safety Data Sheet
Synonym:	5-Bromobenzofuraza
CAS:	51376-06-8

Section 1 - Chemical Product MSDS Name:5-Bromo-2 1 3-benzoxadiazole 97% Material Safety Data Sheet
Synonym:5-Bromobenzofuraza

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51376-06-8	5-Bromo-2,1,3-benzoxadiazole	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 51376-06-8: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Needles
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 73 - 74 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H3BrN2O
Molecular Weight: 199.01

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 51376-06-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-2,1,3-benzoxadiazole - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 51376-06-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51376-06-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51376-06-8 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

反应信息

• 作为反应物：
  描述：

  5-溴-2,1,3-苯并恶唑 在 copper(I) oxide 、 ammonium hydroxide 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 2,1,3-苯并噁唑-5-胺
  参考文献：
  名称：

  [EN] MALT1 INHIBITOR, AND PREPARATION METHOD THEREFOR AND USE THEREOF
  [FR] INHIBITEUR DE MALT1, SON PROCÉDÉ DE PRÉPARATION ET SON UTILISATION
  [ZH] 一种MALT1抑制剂及其制备方法和用途

  摘要：

  公开了一种MALT1抑制剂及其制备方法和用途。具体而言，公开了式III所示的化合物，其制备方法，含有其的药物组合物，以及其作为MALT1抑制剂用于预防和/或治疗自身免疫性疾病、炎性疾病、癌症、肿瘤的用途。

  公开号：

  WO2022262855A1
• 作为产物：
  描述：

  5-溴-2-硝基苯胺 在 sodium hypochlorite 、 potassium hydroxide 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 7.0h， 生成 5-溴-2,1,3-苯并恶唑
  参考文献：
  名称：

  铜催化苯并恶二唑与二芳基碘鎓盐的π-核演化，用于区域选择性合成吩嗪骨架。

  摘要：

  由苯并恶二唑和二芳基碘鎓盐实现了铜催化的吩嗪N-氧化物的区域选择性合成。该过程通过苯并恶二唑与二芳基碘鎓盐的亲电芳基化反应开始，然后进行苯并环化反应。容易将原位N-氧化物进一步还原为吩嗪支架并偏离有机荧光材料。

  DOI：

  10.1021/acs.orglett.8b01748

文献信息

• [EN] COMPOUNDS USEFUL AS CSF1 MODULATORS<br/>[FR] COMPOSÉS UTILES EN TANT QUE MODULATEURS DU FACTEUR 1 DE STIMULATION DE COLONIES
  申请人：REDX PHARMA PLC

  公开号：WO2016051193A1

  公开（公告）日：2016-04-07

  This invention relates to novel compounds and to pharmaceutical compositions comprising the novel compounds. More specifically, the invention relates to compounds useful as Colony Stimulating Factor 1 Receptor (cFMS) modulators (e.g. cFMS inhibitors). This invention also relates to processes for preparing the compounds, uses of the compounds in treatment and methods of treatment employing the compounds. Specifically, the invention relates to the use of the compounds for the treatment of cancer and autoimmune diseases.

  这项发明涉及新颖化合物以及包含这些新颖化合物的药物组合物。更具体地，该发明涉及用作集落刺激因子1受体（cFMS）调节剂（例如cFMS抑制剂）的化合物。这项发明还涉及制备这些化合物的方法，这些化合物在治疗中的用途以及利用这些化合物进行治疗的方法。具体而言，该发明涉及利用这些化合物治疗癌症和自身免疫性疾病。
• Furazan-containing bromoarenes in the Suzuki-Miyaura reaction
  作者：A. A. Vasil’ev、M. I. Struchkova、A. B. Sheremetev、F. S. Levinson、R. V. Varganov、K. A. Lyssenko

  DOI：10.1007/s11172-011-0353-y

  日期：2011.11

  The palladium-catalyzed cross-coupling reactions of 3-[bromo(het)aryl]furazans and bromobenzofurazans with arylboronic acids afford target biaryls in good yields. 3-Bromo-4-phenylfurazan containing a bromine atom in the furazan ring undergoes decomposition under the reaction conditions.

  在钯催化下，3-[溴(杂)芳基]f尿酸和溴苯并呋尿酸与芳基硼酸的交叉耦合反应，可以得到产率良好的目标联芳基化合物。含有呋喃环溴原子的3-溴-4-苯基f尿酸在反应条件下会发生分解。
• [EN] ANTIBACTERIAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIBACTÉRIENS
  申请人：REDX PHARMA PLC

  公开号：WO2015155549A1

  公开（公告）日：2015-10-15

  This invention relates to antibacterial and anti-mycobacterial drug compounds of formula I. It also relates to pharmaceutical formulations of antibacterial drug compounds. It also relates to uses of the derivatives in treating bacterial infections and to methods of treating bacterial infections. The invention is also directed to antibacterial drug compounds which are capable of treating bacterial infections which are currently hard to treat with existing drug compounds, e.g. those caused by resistant bacterial or mycobacterial strains.

  这项发明涉及公式I的抗菌和抗分枝杆菌药物化合物。它还涉及抗菌药物化合物的制药配方。它还涉及利用这些衍生物治疗细菌感染的用途，以及治疗细菌感染的方法。该发明还针对能够治疗目前难以用现有药物化合物治疗的细菌感染的抗菌药物化合物，例如由耐药细菌或分枝杆菌株引起的感染。
• [EN] ANTIBACTERIAL COMPOUNDS AND NEW USES THEREOF<br/>[FR] COMPOSÉS ANTIBACTÉRIENS ET NOUVELLES UTILISATIONS DE CEUX-CI
  申请人：REDX PHARMA PLC

  公开号：WO2017046603A1

  公开（公告）日：2017-03-23

  This invention relates to a series of compounds of formula (I) for use in treating infections caused by obligate anaerobic bacteria, including Clostridium difficile, and to methods of treating said infections by administering said compounds. The compounds can be used against strains of obligate anaerobic bacteria that have developed resistance to other antibiotics. Many compounds used in the invention contain a tricyclic ring system.

  这项发明涉及一系列化合物的公式（I），用于治疗由厌氧细菌引起的感染，包括难辨梭菌，并且涉及通过给予这些化合物来治疗上述感染的方法。这些化合物可用于对抗已对其他抗生素产生抗药性的厌氧细菌菌株。该发明中使用的许多化合物包含三环环系统。
• [EN] GLYCOSIDASE INHIBITORS<br/>[FR] INHIBITEURS DE GLYCOSIDASES
  申请人：ASCENEURON SA

  公开号：WO2016030443A1

  公开（公告）日：2016-03-03

  Compounds of formula (I) wherein A, R, W, Q, n and m have the meaning according to the claims can be employed, inter alia, for the treatment of tauopathies and Alzheimer's disease.

  式（I）中A、R、W、Q、n和m的含义如权利要求所述，可用于治疗tau病和阿尔茨海默病。