苯并呋扎-5-甲腈 | 54286-62-3

• 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: 苯并呋扎-5-甲腈
• 英文名称: benzo[c][1,2,5]oxadiazole-5-carbonitrile
• 英文别名: benzo[1,2,5]oxadiazole-5-carbonitrile；5-Benzofurazancarbonitril；2,1,3-Benzoxadiazole-5-carbonitrile
• CAS: 54286-62-3
• 化学式: C₇H₃N₃O
• mdl: MFCD00206789
• 分子量: 145.12
• InChiKey: KTYXSXUKPAXKOW-UHFFFAOYSA-N

物化性质

• 熔点：
  86 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 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：
  62.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Name:	2 1 3-Benzoxadiazole-5-carbonitrile 97% Material Safety Data Sheet
Synonym:	Benzofurazan-5-carbonitril
CAS:	54286-62-3

Section 1 - Chemical Product MSDS Name:2 1 3-Benzoxadiazole-5-carbonitrile 97% Material Safety Data Sheet
Synonym:Benzofurazan-5-carbonitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54286-62-3	2,1,3-Benzoxadiazole-5-carbonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 54286-62-3: 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: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86 - 88 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: C7H3N3O
Molecular Weight: 145

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54286-62-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzoxadiazole-5-carbonitrile - 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
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 54286-62-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54286-62-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54286-62-3 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  苯并呋咱-5-碳酰氯	benzofurazan-5-carbonyl chloride	126147-86-2	C7H3ClN2O2	182.566
  苯并呋咱-5-羧酸	2,1,3-benzoxadiazole-5-carboxylic acid	19155-88-5	C7H4N2O3	164.12

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  苯并呋咱-5-羧酸	2,1,3-benzoxadiazole-5-carboxylic acid	19155-88-5	C7H4N2O3	164.12
  苯并呋咱-5-羧酸乙酯	benzo[1,2,5]oxadiazole-5-carboxylic acid ethyl ester	36389-07-8	C9H8N2O3	192.174

反应信息

• 作为反应物：
  描述：

  苯并呋扎-5-甲腈 在 盐酸羟胺 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 2.0h， 生成 N'-[(o-tolylcarbamoyl)oxy]benzo[c][1,2,5]oxadiazole-5-carboximidamide
  参考文献：
  名称：

  Synthesis of carboxyimidamide-substituted benzo[c][1,2,5]oxadiazoles and their analogs, and evaluation of biological activity against Leishmania donovani

  摘要：

  25个衍生物的抗利什曼病评估显示出有希望的抑制活性。

  DOI：

  10.1039/c5md00119f
• 作为产物：
  描述：

  4-溴-2-硝基苯胺 在 potassium hydroxide 、 亚磷酸三乙酯 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成 苯并呋扎-5-甲腈
  参考文献：
  名称：

  [EN] 1, 2 DISUBSTITUTED HETEROCYCLIC COMPOUNDS
  [FR] COMPOSÉS HÉTÉROCYCLIQUES À SUBSTITUTION EN 1,2

  摘要：

  描述了一种抑制磷酸二酯酶10的1,2-二取代杂环化合物。还描述了这些化合物在治疗哺乳动物，包括人类的中枢神经系统（CNS）疾病和可能影响CNS功能的其他疾病中的过程、药物组成、药物制剂和药物用途。可以治疗的疾病包括神经病、神经退行性疾病和精神疾病，包括但不限于与认知缺陷或精神分裂症症状相关的疾病。

  公开号：

  WO2009158393A1

文献信息

• 1,2-disubstituted heterocyclic compounds
  申请人：EnVivo Pharmaceuticals, Inc.

  公开号：US08071595B2

  公开（公告）日：2011-12-06

  1,2-disubstituted heterocyclic compounds which are inhibitors of phosphodiesterase 10 are described. Also described are processes, pharmaceutical compositions, pharmaceutical preparations and pharmaceutical use of the compounds in the treatment of mammals, including human(s) for central nervous system (CNS) disorders and other disorders which may affect CNS function. Among the disorders which may be treated are neurological, neurodegenerative and psychiatric disorders including, but not limited to, those associated with cognitive deficits or schizophrenic symptoms.

  本文描述了抑制磷酸二酯酶10的1,2-二取代杂环化合物。同时还描述了这些化合物的制备方法、制药组合物、制药制剂以及在哺乳动物（包括人类）治疗中枢神经系统（CNS）疾病和其他可能影响CNS功能的疾病中的制药用途。这些疾病包括但不限于与认知缺陷或精神分裂症状有关的神经学、神经退行性和精神障碍。
• 1,2-Disubstituted Heterocyclic Compounds
  申请人：Ripka Amy

  公开号：US20100137317A1

  公开（公告）日：2010-06-03

  1,2-disubstituted heterocyclic compounds which are inhibitors of phosphodiesterase 10 are described. Also described are processes, pharmaceutical compositions, pharmaceutical preparations and pharmaceutical use of the compounds in the treatment of mammals, including human(s) for central nervous system (CNS) disorders and other disorders which may affect CNS function. Among the disorders which may be treated are neurological, neurodegenerative and psychiatric disorders including, but not limited to, those associated with cognitive deficits or schizophrenic symptoms.

  本文描述了抑制磷酸二酯酶10的1,2-二取代杂环化合物。同时还描述了这些化合物的制备过程、制药组合物、制药制剂以及在治疗哺乳动物（包括人类）的中枢神经系统（CNS）疾病和其他可能影响CNS功能的疾病中的制药用途。可治疗的疾病包括神经、神经退行性和精神障碍，包括但不限于与认知缺陷或精神分裂症状相关的疾病。
• 1,2-DISUBSTITUTED HETEROCYCLIC COMPOUNDS
  申请人：EnVivo Pharmaceuticals, Inc.

  公开号：US20140011808A1

  公开（公告）日：2014-01-09

  1,2-disubstituted heterocyclic compounds which are inhibitors of phosphodiesterase 10 are described. Also described are processes, pharmaceutical compositions, pharmaceutical preparations and pharmaceutical use of the compounds in the treatment of mammals, including human(s) for central nervous system (CNS) disorders and other disorders which may affect CNS function. Among the disorders which may be treated are neurological, neurodegenerative and psychiatric disorders including, but not limited to, those associated with cognitive deficits or schizophrenic symptoms.

  本文描述了一种抑制磷酸二酯酶10的1,2-二取代杂环化合物。同时还描述了这些化合物的制备过程、制药组合物、制药制剂以及在治疗哺乳动物（包括人类）的中枢神经系统（CNS）疾病和其他可能影响CNS功能的疾病中的制药用途。这些疾病包括神经系统、神经退行性和精神障碍，包括但不限于与认知缺陷或精神分裂症状相关的疾病。
• Functionalized Tetrazoles as Latent Active Esters in the Synthesis of Amide Bonds
  作者：Jessica M. L. Elwood、Martyn C. Henry、J. Daniel Lopez-Fernandez、Jenna M. Mowat、Mhairi Boyle、Benjamin Buist、Keith Livingstone、Craig Jamieson

  DOI：10.1021/acs.orglett.2c03971

  日期：2022.12.30

  4-dinitrophenyltetrazoles as latent active esters (LAEs) in the synthesis of amide bonds. Activating the tetrazole generates an HOBt-type active ester without the requirement for exogenous coupling agents. The methodology was widely applicable to a range of substrates, with up to quantitative yields obtained. The versatility and functional group tolerance were exemplified with the one-step synthesis of various pharmaceutical

  我们报告了在酰胺键合成中使用N -2,4-二硝基苯基四唑作为潜在活性酯 (LAE)。激活四唑可生成 HOBt 型活性酯，无需外源偶联剂。该方法广泛适用于一系列底物，获得了高达定量的产量。多功能性和官能团耐受性通过各种药剂的一步合成和树脂结合肽的N-酰化来举例说明。
• Pilgram,K.; Zupan,M., Journal of Heterocyclic Chemistry, 1974, vol. 11, p. 813 - 814
  作者：Pilgram,K.、Zupan,M.

  DOI：——

  日期：——