异恶唑并[5,4-B]吡啶-3-胺 | 92914-74-4

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异恶唑并吡啶类
• 中文名称: 异恶唑并[5,4-B]吡啶-3-胺
• 中文别名: 异噁唑并[5,4-b]吡啶-3-胺
• 英文名称: isoxazolo[5,4-b]pyridin-3-amine
• 英文别名: 3-aminoisoxazolo[5,4-b]pyridine；[1,2]oxazolo[5,4-b]pyridin-3-amine
• CAS: 92914-74-4
• 化学式: C₆H₅N₃O
• mdl: MFCD04117798
• 分子量: 135.125
• InChiKey: NIHLEQFZWNKMEY-UHFFFAOYSA-N

物化性质

• 熔点：
  212-214°C
• 沸点：
  336.6±22.0 °C(Predicted)
• 密度：
  1.421±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)：
  0.6
• 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：
  64.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• WGK Germany：
  3
• 危险标志：
  GHS06
• 危险性描述：
  H301,H319
• 危险性防范说明：
  P301 + P310,P305 + P351 + P338
• 储存条件：
  -20°C下，应避光保存在惰性气体环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Isoxazolo[5,4-b]pyridin-3-amine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: Isoxazolo[5,4-b]pyridin-3-amine
CAS number: 92914-74-4

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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, under −20◦C.
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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H5N3O
Molecular weight: 135.1

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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
UN Number: UN2811 Class: 6.1 Packing group: III
Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (Isoxazolo[5,4-b]pyridin-3-amine)

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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：

  异恶唑并[5,4-B]吡啶-3-胺 在 吡啶 、 氯磺酸 作用下， 以 四氢呋喃 为溶剂， 反应 1.25h， 生成 2-chloro-5-(isoxazolo[5,4-b]pyridin-3-ylcarbamoyl)benzenesulfonylchloride
  参考文献：
  名称：

  Poręba, Krystyna; Pawlik, Krzysztof; Rembacz, Krzysztof P., Acta poloniae pharmaceutica, 2015, vol. 72, # 4, p. 727 - 735

  摘要：

  DOI：
• 作为产物：
  描述：

  4-氯-3-氰基吡啶 在 盐酸羟胺 、 sodium formate 作用下， 以 甲醇 为溶剂， 反应 0.33h， 以39%的产率得到异恶唑并[5,4-B]吡啶-3-胺
  参考文献：
  名称：

  Dunn, A. D., Zeitschrift fur Chemie, 1987, vol. 27, # 9, p. 337 - 338

  摘要：

  DOI：

文献信息

• [EN] INHIBITORS OF TRYPTOPHAN DIOXYGENASES (IDO1 AND TDO) AND THEIR USE IN THERAPY<br/>[FR] INHIBITEURS DE TRYPTOPHANE DIOXYGÉNASES (IDO1 ET TDO) ET LEUR UTILISATION EN THÉRAPIE
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2016024233A1

  公开（公告）日：2016-02-18

  Pharmaceutical compositions comprising 3-aminoisoxazolopyridine compounds of the Formula I having IDO1 and/or TDO inhibitory activity are described, where W is CR1, N or N-oxide; X is CR2, N or N-oxide; Y is CR3, N or N-oxide; Z is CR4, N or N-oxide; and at least one of W, X, Y, and Z is N or N-oxide; and R9 and R10 are as defined. Also described are methods of using such compounds in the treatment of various conditions, such as cancer.

  描述了包含具有IDO1和/or TDO抑制活性的3-氨基异恶唑啉化合物I的药物组合物，其中W是CR1，N或N-氧化物；X是CR2，N或N-氧化物；Y是CR3，N或N-氧化物；Z是CR4，N或N-氧化物；W、X、Y和Z中的至少一个是N或N-氧化物；R9和R10如所定义。还描述了使用这些化合物治疗各种疾病，如癌症的方法。
• [EN] HETEROARYL-SUBSTITUTED UREA MODULATORS OF FATTY ACID AMIDE HYDROLASE<br/>[FR] MODULATEURS D'URÉE SUBSTITUÉS PAR HÉTÉROARYLE D'AMIDE D'ACIDE GRAS HYDROLASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2010068453A1

  公开（公告）日：2010-06-17

  Certain heteroaryl-substituted piperidinyl and piperazinyl urea compounds are described, which are useful as FAAH inhibitors. Such compounds may be used in pharmaceutical compositions and methods for the treatment of disease states, disorders, and conditions mediated by fatty acid amide hydrolase (FAAH) activity, such as anxiety, pain, inflammation, sleep disorders, eating disorders, insulin resistance, diabetes, osteoporosis, and movement disorders (e.g., multiple sclerosis).

  描述了某些杂环取代的哌啶基和哌嗪基脲化合物，这些化合物可用作FAAH抑制剂。这些化合物可用于制备药物组合物，并用于治疗由脂肪酸酰胺水解酶（FAAH）活性介导的疾病状态、紊乱和症状，如焦虑、疼痛、炎症、睡眠障碍、进食障碍、胰岛素抵抗、糖尿病、骨质疏松症和运动障碍（例如多发性硬化）。
• [EN] 4 - PIPERIDINYL COMPOUNDS FOR USE AS TANKYRASE INHIBITORS<br/>[FR] COMPOSÉS DE 4-PIPÉRIDINYLE UTILES COMME INHIBITEURS DE LA TANKYRASE
  申请人：NOVARTIS AG

  公开号：WO2013008217A1

  公开（公告）日：2013-01-17

  The present invention provides for compounds of formula (I).The present invention also provides for pharmaceutical compositions and combinations comprising a compound of formula (I) as well as for the use of such compounds as tankyrase inhibitors and in the treatment of Wnt signaling and tankyrase 1 and 2 signaling related disorders which include, but are not limited to, cancer.

  本发明提供了化合物的结构式(I)。本发明还提供了包含结构式(I)化合物的药物组合物和组合物，以及利用这些化合物作为坦基酶抑制剂，并用于治疗Wnt信号和与坦基酶1和2信号相关的疾病，包括但不限于癌症。
• SUBSTITUTED 3-AMINOISOXAZOLOPYRIDINES AS KCNQ2/3 MODULATORS
  申请人：KÜHNERT Sven

  公开号：US20100234419A1

  公开（公告）日：2010-09-16

  The invention relates to substituted 3-aminoisoxazolopyridines, to processes for their preparation, to medicaments containing these compounds and to the use of these compounds in the preparation of medicaments.

  该发明涉及替代的3-氨基异噁唑吡啶类化合物，以及其制备方法、含有这些化合物的药物和这些化合物在药物制备中的应用。
• A high-yielding method for the preparation of isoxazolopyridin-3-amine derivatives
  作者：Wensheng Yu、Paul G. Bulger、Kevin M. Maloney

  DOI：10.1039/c6gc01125j

  日期：——

  A highly efficient and green method has been developed for the rapid preparation of highly functionalized isoxazolopyridin-3-amine derivatives in excellent yields. This process has a broad substrate scope, is operationally...

  已经开发出一种高效且绿色的方法，用于以优异的产率快速制备高度官能化的异恶唑并吡啶-3-胺衍生物。该工艺具有广泛的基材范围，在操作上...