5-氨基-3-甲基-4-异恶唑甲腈 | 35261-01-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-氨基-3-甲基-4-异恶唑甲腈
• 中文别名: 5-氨基-3-甲基-4-异噁唑甲腈；3-甲基-5-氨基异噁唑-4-甲腈
• 英文名称: 5-amino-4-cyano-3-methylisoxazole
• 英文别名: 5-amino-3-methylisoxazole-4-cyano；5-Amino-3-methylisoxazole-4-carbonitrile；5-amino-3-methyl-1,2-oxazole-4-carbonitrile
• CAS: 35261-01-9
• 化学式: C₅H₅N₃O
• mdl: MFCD00027378
• 分子量: 123.114
• InChiKey: HWUGKLXAHRZZPN-UHFFFAOYSA-N

物化性质

• 熔点：
  227-230°C
• 沸点：
  347.4±42.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  75.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险品运输编号：
  UN 3439

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Amino-3-methylisoxazole-4-carbonitrile
Synonyms: 5-Amino-4-cyano-3-methylisoxazole

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Amino-3-methylisoxazole-4-carbonitrile
CAS number: 35261-01-9

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C5H5N3O
Molecular weight: 123.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氨基-3-甲基-4-异恶唑甲腈 在 水 、 sodium hydroxide 作用下， 以 乙醇 、 乙酸酐 为溶剂， 反应 6.0h， 生成 3-甲基-异恶唑并[5,4-d]嘧啶-4(5H)-酮
  参考文献：
  名称：

  [EN] HYDROXAMIC ACID COMPOUND HAVING ENPP1 INHIBITORY ACTIVITY AND USE THEREOF
  [FR] COMPOSÉ D'ACIDE HYDROXAMIQUE AYANT UNE ACTIVITÉ INHIBITRICE DE L'ENPP1 ET SON UTILISATION
  [ZH] 具有ENPP1抑制活性的异羟基肟酸类化合物及其用途

  摘要：

  公开具有ENPP1抑制活性的式(I)化合物、其药物组合物和用途。式(I)化合物可用于预防或治疗由ENPP1异常活性介导的那些疾病或障碍。

  公开号：

  WO2023036289A1
• 作为产物：
  描述：

  2-(1-乙氧基亚乙基)丙二腈 在 盐酸羟胺 、 sodium hydroxide 作用下， 反应 1.5h， 生成 5-氨基-3-甲基-4-异恶唑甲腈
  参考文献：
  名称：

  含嘧啶并环类化合物及其制备方法和用途

  摘要：

  本发明公开了一种含嘧啶并环类化合物及其制备方法和用途，含嘧啶并环类化合物结构如通式I所示：式中各取代基的定义见说明书。本发明的化合物具有广谱杀菌活性，对黄瓜霜霉病、小麦白粉病等具有优良的防治效果。

  公开号：

  CN110964037B

文献信息

• [EN] HCV INHIBITING BI-CYCLIC PYRIMIDINES<br/>[FR] PYRIMIDINES BICYCLIQUES INHIBANT LE VHC
  申请人：TIBOTEC PHARM LTD

  公开号：WO2006035061A1

  公开（公告）日：2006-04-06

  The present invention relates to the use of bi-cyclic pyrimidines as inhibitors of HCV replication as well as their use in pharmaceutical compositions aimed to treat or combat HCV infections. In addition, the present invention relates to processes for preparation of such pharmaceutical compositions. The present invention also concerns combinat ions of the present bi-cyclic pyrimidines with other anti-HCV agents.

  本发明涉及双环嘧啶类化合物作为HCV复制抑制剂的用途，以及它们在旨在治疗或对抗HCV感染的药物组合物中的应用。此外，本发明涉及制备此类药物组合物的方法。本发明还涉及将本双环嘧啶类化合物与其他抗HCV药物的组合。
• Bicyclicpyrimidones and their use to treat diseases
  申请人：——

  公开号：US20040242596A1

  公开（公告）日：2004-12-02

  The present invention is directed to dihydropyrimidones having formula I or II and methods of using them to induce mitotic arrest, thereby making them useful as anti-cancer agents and other diseases that can be treated by inducing mitotic arrest. 1

  本发明涉及具有化学式I或II的二氢嘧啶酮化合物，以及使用它们诱导有丝分裂停滞的方法，从而使它们可用作抗癌剂和其他可以通过诱导有丝分裂停滞来治疗的疾病。
• 1,2,3-Benzotriazine 2-oxides
  作者：A. J. Boulton、Mikl�s Kiss、J. D. Kalenga Saka

  DOI：10.1039/p19880001509

  日期：——

  4-Methoxy-1,2,3-benzotriazine, like the 4-methyl and 4-phenyl compounds, forms the 2-oxide on N-oxidation; this is hydrolysed to the acidic 3,4-dihydro-4-oxo-1,2,3-benzotriazine 2-oxide, which is N-methylated by diazomethane at the 3-position. The 4-methoxy 2-oxide was converted into 4-amino- and 4-hydrazine-derivatives. 5-Amino-3-methylisoxazole-2-carbonitrile forms 3,4-dihydro-5-methyl-4-oxoisoxazolo[5

  像4-甲基和4-苯基化合物一样，4-甲氧基-1,2,3-苯并三嗪在N-氧化时形成2-氧化物。将其水解成酸性的3,4-二氢-4-氧代-1,2,3-苯并三嗪2-氧化物，其在3-位被重氮甲烷N-甲基化。将4-甲氧基2-氧化物转化为4-氨基和4-肼衍生物。5-氨基-3-甲基异恶唑-2-腈与硝酸和硫酸反应生成3,4-二氢-5-甲基-4-氧代恶唑并[5,4 - d ] -1,2,3-三嗪2-氧化物。报道了一些1,2,3-苯并三嗪及其N-氧化物的15 N nmr光谱。
• A Ready One-pot Preparation for Pteridine and Isoxazolo[3,4-d]pyrimidine Derivatives
  作者：José Ma Quintela、Carlos Peinador、Mar誕 J. Moreira、Rosa Toba、Marcos Chas

  DOI：10.3987/com-06-10686

  日期：——

  Several new substituted pteridines and isoxazolo[5,4-d]pyrimidines are easily obtained by an efficient one-pot procedure from the reaction of N,N-dimethyldichloromethyleniminium chloride (phosgeniminium chloride) with the precursors β-enaminonitriles 2-amino-3-cyano-5-phenylpyrazine (5) and 5-amino-4-cyano-3-methylisoxazole (1), respectively.

  几种新的取代蝶啶和异恶唑并[5,4-d]嘧啶很容易通过有效的一锅法从 N,N-二甲基二氯亚甲基氯化物（光气亚胺氯化物）与前体 β-烯氨基腈 2-氨基-3-反应中获得氰基-5-苯基吡嗪 (5) 和 5-氨基-4-氰基-3-甲基异恶唑 (1)。
• 含嘧啶并环的取代六元杂环类化合物及其制 备方法和用途
  申请人：沈阳中化农药化工研发有限公司

  公开号：CN108069973B

  公开（公告）日：2020-08-11

  本发明公开了一种含嘧啶并环的取代六元杂环类化合物，结构如通式I所示：式中各取代基的定义见说明书。本发明的化合物具有广谱杀菌、杀虫活性，对黄瓜霜霉病、小麦白粉病、玉米锈病、稻瘟病、黄瓜炭疽病等具有优良的防治效果。本发明的化合物同时表现出很好的杀虫活性。