4-甲氧基-1,2-苯并异恶唑-3-胺 | 177995-40-3

• 物质功能分类: 生物化工 - 生化试剂 - 胺、酸和盐
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 中文名称: 4-甲氧基-1,2-苯并异恶唑-3-胺
• 中文别名: 4-甲氧基-1,2-苯并异唑-3-胺；4-甲氧基-3-氨基-1,2-苯并异恶唑
• 英文名称: 4-methoxy-3-amino-1,2-benzisoxazole
• 英文别名: 4-methoxybenzo[d]isoxazol-3-amine；3-amino-4-methoxy-1,2-benzisoxazole；4-methoxy-1,2-benzisoxazol-3-amine；4-Methoxy-1,2-benzoxazol-3-amine
• CAS: 177995-40-3
• 化学式: C₈H₈N₂O₂
• 分子量: 164.164
• InChiKey: YFNIGSJHKGKXEQ-UHFFFAOYSA-N

物化性质

• 熔点：
  140 °C
• 沸点：
  348.9±22.0 °C(Predicted)
• 密度：
  1.304±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  61.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 储存条件：
  | 2-8℃ |

SDS

Name:	4-Methoxy-1 2-benzisoxazol-3-amine 97% Material Safety Data Sheet
Synonym:
CAS:	177995-40-3

Section 1 - Chemical Product MSDS Name:4-Methoxy-1 2-benzisoxazol-3-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
177995-40-3	4-Methoxy-1,2-benzisoxazol-3-amine	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# 177995-40-3: 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: purple
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 - 142 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: C8H8N2O2
Molecular Weight: 164.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides.
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# 177995-40-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methoxy-1,2-benzisoxazol-3-amine - 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# 177995-40-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 177995-40-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 177995-40-3 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

反应信息

• 作为反应物：
  描述：

  4-甲氧基-1,2-苯并异恶唑-3-胺 在 三溴化硼 、 potassium carbonate 作用下， 以 DMF (N,N-dimethyl-formamide) 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 4-(2-fluoro-4-nitrophenoxy)-1,2-benzisoxazol-3-amine
  参考文献：
  名称：

  [DE] HETEROARYLOXY-SUBSTITUIERTE PHENYLAMINOPYRIMIDINE ALS RHO-KINASEINHIBITOREN
  [EN] HETEROARYLOXY-SUBSTITUTED PHENYLAMINOPYRIMIDINES AS RHO-KINASE INHIBITORS
  [FR] PHENYLAMINOPYRIMIDINE SUBSTITUEE PAR HETEROARYLOXY ET UTILISEE EN TANT QU'INHIBITEUR DE KINASE

  摘要：

  这项发明涉及杂环氧基取代的苯基氨基嘧啶和其制备方法，以及它们用于制备用于治疗和/或预防疾病，特别是心血管疾病的药物的用途。这些化合物抑制Rho激酶。

  公开号：

  WO2004039796A1
• 作为产物：
  描述：

  2-氟-6-甲氧基苯腈 在 乙酰氧肟酸 、 potassium tert-butylate 作用下， 以 DMF (N,N-dimethyl-formamide) 为溶剂， 反应 16.67h， 以23%的产率得到4-甲氧基-1,2-苯并异恶唑-3-胺
  参考文献：
  名称：

  [DE] HETEROARYLOXY-SUBSTITUIERTE PHENYLAMINOPYRIMIDINE ALS RHO-KINASEINHIBITOREN
  [EN] HETEROARYLOXY-SUBSTITUTED PHENYLAMINOPYRIMIDINES AS RHO-KINASE INHIBITORS
  [FR] PHENYLAMINOPYRIMIDINE SUBSTITUEE PAR HETEROARYLOXY ET UTILISEE EN TANT QU'INHIBITEUR DE KINASE

  摘要：

  这项发明涉及杂环氧基取代的苯基氨基嘧啶和其制备方法，以及它们用于制备用于治疗和/或预防疾病，特别是心血管疾病的药物的用途。这些化合物抑制Rho激酶。

  公开号：

  WO2004039796A1

文献信息

• [EN] SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS<br/>[FR] ANALOGUES D'URÉE PONTÉS SUBSTITUÉS EN TANT QUE MODULATEURS DE SIRTUINE
  申请人：GLAXOSMITHKLINE IP NO 2 LTD

  公开号：WO2016079709A1

  公开（公告）日：2016-05-26

  The present invention relates to novel substituted bridged urea analog compounds of Formula (I) or pharmaceutically acceptable salts thereof, corresponding pharmaceutical compositions, processes for making and use of such compounds, alone or in combination with other therapeutic agents, as Sirtuin Modulators useful for increasing lifespan of a cell, and for use in treating and/or preventing a wide variety of diseases and disorders, which include, but are not limited to, for example, diseases or disorders related to aging or stress, diabetes, obesity, neurodegenerative diseases, cardiovascular disease, blood clotting disorders, inflammation, cancer, and/or flushing as well as diseases or disorders that would benefit from increased mitochondrial activity.

  本发明涉及一种新型的取代桥式脲类似物化合物，其化学式为（I）或其药学上可接受的盐，相应的药物组合物，制备这种化合物的方法以及单独使用或与其他治疗剂联合使用的这些化合物作为Sirtuin调节剂，可用于增加细胞寿命，并用于治疗和/或预防各种疾病和紊乱，包括但不限于与衰老或压力、糖尿病、肥胖、神经退行性疾病、心血管疾病、血液凝块紊乱、炎症、癌症和/或潮红有关的疾病或紊乱，以及那些会受益于增加线粒体活性的疾病或紊乱。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：CTXT PTY LTD

  公开号：WO2019243491A1

  公开（公告）日：2019-12-26

  A compound of formula (I), or a pharmaceutical salt thereof.

  式(I)的化合物，或其药用盐。
• Application of a recyclable fluorous oxime in the convenient synthesis of 3-amino-1,2-benzisoxazoles and 4-amino-1H-2,3-benzoxazines
  作者：Wei Jie Ang、Chi-Yuan Chu、Tzyy-Chao Chou、Lee-Chiang Lo、Yulin Lam

  DOI：10.1039/c3gc36966h

  日期：——

  A microwave-assisted, fluorous synthetic route to 3-amino-1,2-benzisoxazoles and 4-amino-1H-2,3-benzoxazines has been developed. The strategy comprises linking the respective 2-fluorobenzonitrile or 2-(bromomethyl)benzonitrile to a fluorous oxime tag to give an aryloxime intermediate which then undergoes cyclization with concomitant cleavage of the substrate-tag in acidic conditions to provide the

  已开发出一种微波辅助的氟合成路线，用于 3-氨基-1,2-苯并恶唑和4-氨基-1 H -2,3-苯并恶嗪。该策略包括将各自的2-氟苄腈或2-（溴甲基）苄腈与氟肟标签连接，得到芳基肟中间体，然后将其进行环化，同时在酸性条件下将底物标签裂解，从而提供所需的产物，中等至中等产量。另外，可以使芳基肟中间体进一步反应以扩展化合物库。可以使用氟固相萃取（F-SPE）轻松分离产物，回收的氟酮可以转化回氟肟，并在下一轮合成中重复使用。
• Novel one-pot cyclization of ortho substituted benzonitriles to 3-amino-1,2-benzisoxazoles
  作者：M.G. Palermo

  DOI：10.1016/0040-4039(96)00425-x

  日期：1996.4

  (iii), from ortho substituted benzonitriles (i), is described. The synthesis likely involves a SnAr reaction of an activated ortho halo or nitro group by a hydroxamate anion, followed by an intra-molecular ring closure. 3-Amino-1,2-benzisoxazoles (iii) can be generated quickly in comparable or superior yields via this one-pot procedure when compared to other methods.1,2 Reaction parameters and conditions

  描述了一种由邻位取代的苄腈（i）合成的3-氨基-1,2-苯并恶唑（iii）的新型一锅法。合成可能涉及活化的SNAR反应邻由异羟肟酸阴离子卤素或硝基，随后分子内闭环。与其他方法相比，通过这种一锅法可以快速生成3-氨基-1,2-苯并恶唑（iii），产量可比或更高。1,2给出了反应参数和条件。
• 4-Amino-1,2,3-benzoxathiazine-Derivatives as Pesticides
  申请人：Alig Bernd

  公开号：US20100267703A1

  公开（公告）日：2010-10-21

  The present invention relates to novel benzoxathiazine derivatives of the formula (I) in which R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are each as defined in the description, to several processes for preparation thereof and to the use thereof as insecticides and/or acaricides in combination with further compositions such as penetrants and/or ammonium or phosphonium salts.

  本发明涉及一种新型苯并噻二嗪衍生物，其化学式为(I)，其中R1、R2、R3、R4、R5和R6在描述中各自定义，以及几种制备方法和将其作为杀虫剂和/或杀螨剂的用途，结合进一步的组合物，如渗透剂和/或铵盐或磷盐。