2-(5-异恶唑基)苯酚 | 61348-47-8

• 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 - 苯类化合物 - 酚类
• 中文名称: 2-(5-异恶唑基)苯酚
• 中文别名: 2-(5-异噁唑基)苯酚；2-(5-异恶唑基)苯酚,98%
• 英文名称: 5-(2-hydroxyphenyl)isoxazole
• 英文别名: 5-(2-Hydroxyphenyl)-isoxazol；5-(o-Hydroxyphenyl)-isoxazol；5-(o-hydroxyphenyl)-isoxazole；2-(isoxazol-5-yl)phenol；2-(5-Isoxazolyl)phenol；2-(1,2-oxazol-5-yl)phenol
• CAS: 61348-47-8
• 化学式: C₉H₇NO₂
• mdl: MFCD00218653
• 分子量: 161.16
• InChiKey: DBDXTIAEVFSDNN-UHFFFAOYSA-N

物化性质

• 熔点：
  183-186°C
• 稳定性/保质期：
  避免接触氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(5-Isoxazolyl)phenol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
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: 2-(5-Isoxazolyl)phenol
CAS number: 61348-47-8

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H7NO2
Molecular weight: 161.2

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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：

  2-(5-异恶唑基)苯酚 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 24.0h， 以75%的产率得到2-羟基苯甲酰乙腈
  参考文献：
  名称：

  轻松合成2-取代的3-氰基色酮

  摘要：

  开发了一种简单且通用的方法来制备在环的2位上含有各种取代基的3-氰基色酮。该方法基于3-（2-羟基苯基）-3-氧代丙腈在室温下在吡啶中与酰氯或酸酐的缩合。

  DOI：

  10.1016/j.tetlet.2012.05.031
• 作为产物：
  描述：

  色酮 在 盐酸羟胺 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 2-(5-异恶唑基)苯酚
  参考文献：
  名称：

  Basinski,W.; Jerzmanowska,Z., Polish Journal of Chemistry, 1979, vol. 53, p. 229 - 242

  摘要：

  DOI：

文献信息

• Aromatic amine derivative and use thereof
  申请人：Taniguchi Takahiko

  公开号：US20090325956A1

  公开（公告）日：2009-12-31

  The present invention provides a novel SCD inhibitor. An SCD inhibitor containing a compound represented by the formula [I] wherein ring A is an optionally substituted aromatic ring, ring B is an optionally substituted ring, ring C is an optionally substituted aromatic ring, R is a hydrogen atom, an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group, and X is a spacer having 1 to 5 atoms in the main chain, or a salt thereof, or a prodrug thereof.

  本发明提供了一种新型SCD抑制剂。一种包含由下式[I]表示的化合物的SCD抑制剂 其中环A是可选择取代的芳香环，环B是可选择取代的环，环C是可选择取代的芳香环，R是氢原子，可选择取代的碳氢基团或可选择取代的杂环基团，X是具有主链中1到5个原子的间隔物，或其盐，或其前药。
• Zn(OTf)₂-Catalyzed Formal [3 + 3] Cascade Annulation of Propargylic Alcohols with 2-Aminochromones: Accessing the Chromeno[2,3-<i>b</i>]pyridines
  作者：Pei Tong、Zhou Sun、Shutao Wang、Yuan Zhang、Ying Li

  DOI：10.1021/acs.joc.9b02120

  日期：2019.11.1

  A Zn(OTf)2-catalyzed formal [3 + 3] cascade annulation strategy for the synthesis of functionalized chromeno[2,3-b]pyridines has been developed using propargylic alcohols and 2-aminochromones as the substrates. The protocol provides a convenient and atom-economical method of accessing a broad range of chromeno[2,3-b]pyridine derivatives in excellent yields with good functional-group tolerance. The

  使用炔丙醇和2-氨基色酮作为底物，已经开发了用于功能化苯并[2,3-b]吡啶合成的Zn（OTf）2催化的正式[3 + 3]级联环化策略。该协议提供了一种方便且原子经济的方法，以优异的收率和良好的官能团耐受性获得了广泛的chromeno [2,3-b]吡啶衍生物。该方法在克量级上也是有效的，这突出了这种合成转化的内在实用性。
• [EN] 2-AMINOQUINOLINES AS MELANIN CONCENTRATING HORMONE RECEPTOR ANTAGONISTS<br/>[FR] 2-AMINOQUINOLINES SERVANT D'ANTAGONISTES DE RECEPTEUR DE L'HORMONE DE CONCENTRATION DE MELANINE
  申请人：ABBOTT LAB

  公开号：WO2003105850A1

  公开（公告）日：2003-12-24

  The present invention is related to compounds of formula (I), or a therapeutically suitable salt or prodrug thereof, which antagonize the effects of melanin-concentrating hormone (MCH) through the melanin concentrating hormone receptor and are useful for the prevention or treatment of eating disorders, weight gain and obesity.

  本发明涉及公式(I)的化合物，或其治疗上适用的盐或前药，这些化合物通过黑素浓集激素受体拮抗黑素浓集激素（MCH）的效果，并且用于预防或治疗进食障碍、体重增加和肥胖。
• A Convenient and Practical Synthesis of Aminopyrazoles
  作者：David Mitchell、Yumei Luo、Lu McNulty、Jonas Buser、Adam McFarland

  DOI：10.1055/s-0034-1379474

  日期：——

  Abstract A selective methodology for preparing highly substituted aminopyrazoles has been demonstrated. Starting with an acetophenol core, the corresponding substituted isoxazole is prepared in two steps. The isoxazole is transformed into a benzopyran. Alkylation of the aminobenzopyranone gives N-substituted aminobenzopyranone derivatives that react with substituted hydrazine to give aminopyrazoles. This versatile

  这份手稿专供John A. Myers博士从NCCU Chemistry退休之际使用。 抽象 已经证明了制备高度取代的氨基吡唑的选择性方法。从乙酚核心开始，分两步制备相应的取代异恶唑。异恶唑转化为苯并吡喃。氨基苯并吡喃酮的烷基化得到N-取代的氨基苯并吡喃酮衍生物，其与取代的肼反应得到氨基吡唑。这种通用的合成方法可以制备高度取代的氨基吡唑，用作生物活性分子的关键合成基础。另外，该方法代表氨基苯并吡喃酮的第一胺烷基化。 已经证明了制备高度取代的氨基吡唑的选择性方法。从乙酚核心开始，分两步制备相应的取代异恶唑。异恶唑转化为苯并吡喃。氨基苯并吡喃酮的烷基化得到N-取代的氨基苯并吡喃酮衍生物，其与取代的肼反应得到氨基吡唑。这种通用的合成方法可以制备高度取代的氨基吡唑，用作生物活性分子的关键合成基础。另外，该方法代表氨基苯并吡喃酮的第一胺烷基化。
• Synthesis, antimicrobial and antiproliferative activities, molecular docking, and computational studies of novel heterocycles
  作者：Asmaa M. Fahim、Hala E. M. Tolan、Hanem Awad、Eman H. I. Ismael

  DOI：10.1007/s13738-021-02251-7

  日期：2021.11

  nucleophiles to afford the corresponding pyrazole 4, isoxazole 5, and pyrimidine 6 derivatives, and the reactivity of enaminone 3 with heterocyclic amines to afford the corresponding fused pyrrolo[1,2-a]pyrimidine 9a, imidazo[1,2-a]pyrimidine 9b, phenylpyrrolo[1,2-a]pyrimidine 9c, and benzo[4,5]imidazo[1,2-a]pyrimidine 11 derivatives. Additionally, the electrophilic azo-coupling reaction of enaminone

  我们研究了烯胺酮3与一些含氮亲核试剂反应得到相应的吡唑4、异恶唑5和嘧啶6衍生物，以及烯胺酮3与杂环胺的反应得到相应的稠合吡咯并[1,2- a ]嘧啶9a、咪唑并[1,2- a ]嘧啶9b、苯基吡咯并[1,2- a ]嘧啶9c和苯并[4,5]咪唑并[1,2- a ]嘧啶11衍生物。此外，烯胺酮3的亲电偶氮偶联反应用芳香重氮盐在吡啶中得到相应的中间体肼13a - d，其环化为吡唑并[5,1- c ][1,2,4]三嗪衍生物14a - d。此外，将 ( E )-3-(二甲氨基)-1-(2-羟基苯基)prop-2-en-1-one ( 3 ) 与腙酰氯衍生物15a , b加成得到新的吡唑衍生物17a , b. 几乎所有合成的杂环化合物都表现出抗菌和体外抗癌活性（HepG2 和 MCF-7 细胞系）。此外，最有效化合物的分子对接，即7-(4-氟苯基)吡唑并[5,1- c ][1,2,4]三嗪-3-基)(2-羟基苯基)甲酮(