1,2-苯并异恶唑-3-胺 | 36216-80-5

• 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 - 苯并异恶唑
• 中文名称: 1,2-苯并异恶唑-3-胺
• 中文别名: 3-氨基异噁唑；3-氨基异恶唑；3-氨基异唑；3-氨基-1,2-苯并异恶唑；1,2-苯并异唑-3-胺
• 英文名称: 3-amino-1,2-benzisoxazole
• 英文别名: benzo[d]isoxazol-3-amine；3-Aminobenzisoxazol；3-aminobenzisoxazole；1,2-Benzisoxazol-3-amine；1,2-benzoxazol-3-amine
• CAS: 36216-80-5
• 化学式: C₇H₆N₂O
• mdl: MFCD03407353
• 分子量: 134.137
• InChiKey: NLMVYUBGWZWUGB-UHFFFAOYSA-N

物化性质

• 熔点：
  110 °C
• 沸点：
  311.6±15.0 °C(Predicted)
• 密度：
  1.317±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 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：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  | 2-8°C |

SDS

Name:	1 2-Benzisoxazol-3-amine 97% Material Safety Data Sheet
Synonym:
CAS:	36216-80-5

Section 1 - Chemical Product MSDS Name: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#
36216-80-5	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# 36216-80-5: 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: Crystals
Color: brown
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 108 - 109 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: C7H6N2O
Molecular Weight: 134.14

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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# 36216-80-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
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# 36216-80-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36216-80-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36216-80-5 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：

  1,2-苯并异恶唑-3-胺 在 溶剂黄146 、 锌 作用下， 以 水 为溶剂， 反应 12.0h， 生成 2-[(E)-亚肼基甲基]苯酚
  参考文献：
  名称：

  Preparation of 2-hydroxybenzamidines from 3-aminobenzisoxazoles

  摘要：

  2-Hydroxybenzamidines have been prepared from 3-aminobenzisoxazoles by reductive cleavage of the nitrogen-oxygen bond using catalytic hydrogenation, Zn/AcOH or NiCl2/NaBH4. This ring-opening reaction can be accomplished chemoselectively in the presence of a variety of hydrogenation-sensitive functional groups including an aryl bromide, benzyl carbamate, and olefin. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(02)02095-6
• 作为产物：
  描述：

  2-氟苯腈 在 盐酸 、 potassium tert-butylate 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 1,2-苯并异恶唑-3-胺
  参考文献：
  名称：

  1,2,3,5-四嗪：一般合成、环加成范围和基本反应模式

  摘要：

  尽管人们对杂环氮杂二烯的兴趣激增，但 1,2,3,5-四嗪仍未得到开发。本文公开了此类新杂环化合物的首次一般合成。其在一系列衍生物的制备中的应用，以及取代基对其环加成反应性、模式和区域选择性影响的首次研究为未来的使用奠定了基础。它们与脒、富电子和应变亲双烯体的反应揭示了独特的基本反应模式（4,6-二烷基-1,2,3,5-四嗪> 4,6-二芳基-1,2,3,5-四嗪脒，但对于紧张的亲二烯体速度较慢），独特的 C4/N1 环加成模式，以及烷基与芳基对区域选择性的控制占主导地位。表征了 1,2,3,5-四嗪和众所周知的异构体 1,2,4,5-四嗪的正交反应性，并对 1,2,3,5 的快速反应进行了详细的动力学和机理研究-四嗪与脒，特别是4,6-二烷基-1,2,3,5-四嗪，确定了未来应用所需的反应模式和关键特征的机械起源。

  DOI：

  10.1021/acs.joc.2c02687

文献信息

• Fused cyclic modulators of nuclear hormone receptor function
  申请人：——

  公开号：US20030114420A1

  公开（公告）日：2003-06-19

  Fused cyclic compounds, methods of using such compounds in the treatment of nuclear hormone receptor-associated conditions such as cancer and immune disorders, and pharmaceutical compositions containing such compounds.

  融合环化合物，使用这种化合物治疗与核激素受体相关疾病（如癌症和免疫紊乱）的方法，以及含有这种化合物的药物组合物。
• Heterocyclic inhibitors of MEK and methods of use thereof
  申请人：Wallace Eli

  公开号：US20050049419A1

  公开（公告）日：2005-03-03

  Disclosed are compounds of the Formula I and pharmaceutically acceptable salts and prodrugs thereof, wherein R 1 , R 2 , R 7 , R 8 , R 9 and R 10 , W and Y are as defined in the specification. Such compounds are MEK inhibitors and useful in the treatment of hyperproliferative diseases, such as cancer and inflammation, in mammals. Also disclosed are methods of using such compounds in the treatment of hyperproliferative diseases in mammals and pharmaceutical compositions containing such compounds.

  本发明涉及具有式I的化合物及其药用可接受的盐和前药，其中R1、R2、R7、R8、R9和R10、W和Y如规范中所定义。这些化合物是MEK抑制剂，在哺乳动物中用于治疗高增殖性疾病，如癌症和炎症。还公开了在哺乳动物中使用这些化合物治疗高增殖性疾病的方法以及含有这些化合物的药物组合物。
• [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。
• HISTONE DEMETHYLASE INHIBITORS
  申请人：Quanticel Pharmaceuticals, Inc.

  公开号：US20140171432A1

  公开（公告）日：2014-06-19

  The present invention relates generally to compositions and methods for treating cancer and neoplastic disease. Provided herein are substituted 3-aminopyridine derivative compounds, substituted 3-aminopyridazine derivative compounds, and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for inhibition histone demethylase. Furthermore, the subject compounds and compositions are useful for the treatment of cancer, such as prostate cancer, breast cancer, bladder cancer, lung cancer and/or melanoma and the like.

  本发明一般涉及治疗癌症和肿瘤性疾病的组合物和方法。本文提供了替代的3-氨基吡啶衍生物化合物，替代的3-氨基吡啶嗪衍生物化合物，以及包含所述化合物的药物组合物。所述化合物和组合物对于抑制组蛋白去甲基化酶是有用的。此外，所述化合物和组合物对于治疗癌症，如前列腺癌、乳腺癌、膀胱癌、肺癌和/或黑色素瘤等是有用的。
• Isoxazolylbenzamides as insecticides
  申请人：Eli Lilly and Company

  公开号：US04322429A1

  公开（公告）日：1982-03-30

  The present invention is directed to isoxazolyl and benzisoxazolyl benzamide compounds useful as insecticides.

  本发明涉及作为杀虫剂有用的异噁唑基和苯并异噁唑基苯甲酰胺化合物。