4-碘-5-甲基-3-苯异噁唑 | 31295-66-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 4-碘-5-甲基-3-苯异噁唑
• 英文名称: 5-methyl-4-iodo-3-phenylisoxazole
• 英文别名: 4-iodo-5-methyl-3-phenylisoxazole；3-phenyl-4-iodo-5-methylisoxazole；2-Phenyl-3-jod-4-methylisoxazol；4-iodo-3-phenyl-5-methylisoxazole；4-iodo-5-methyl-3-phenyl-1,2-oxazole
• CAS: 31295-66-6
• 化学式: C₁₀H₈INO
• mdl: MFCD02681888
• 分子量: 285.084
• InChiKey: DDVPBKUHWSZYIP-UHFFFAOYSA-N

物化性质

• 熔点：
  104-105°C

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  26
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36/37/39

SDS

Name:	4-Iodo-5-methyl-3-phenylisoxazole 97% Material Safety Data Sheet
Synonym:
CAS:	31295-66-6

Section 1 - Chemical Product MSDS Name:4-Iodo-5-methyl-3-phenylisoxazole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
31295-66-6	4-Iodo-5-methyl-3-phenylisoxazole	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 31295-66-6: 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: pale yellow
Odor: characteristic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 94 - 96 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H8INO
Molecular Weight: 285

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, oxidizing agents, acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen iodide, iodine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 31295-66-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Iodo-5-methyl-3-phenylisoxazole - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 31295-66-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 31295-66-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31295-66-6 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-碘-5-甲基-3-苯异噁唑 、 2-甲基-3-丁炔-2-醇 在 palladium diacetate 、 copper(l) iodide 、 1,3-双(二苯基膦)丙烷 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 23.0h， 以78%的产率得到2-methyl-4-(5-methyl-3-phenyl-isoxazol-4-yl)-but-3-yn-2-ol
  参考文献：
  名称：

  Aryl-4-ethynyl-isoxazole derivatives

  摘要：

  本发明涉及式I的芳基-4-乙炔-异恶唑衍生物，其中R1至R5如规范中所述，并且其药用盐。这类化合物具有高亲和力和选择性结合到GABA A α5受体结合位点，可用作认知增强剂或用于治疗阿尔茨海默病等认知障碍。

  公开号：

  US20070287739A1
• 作为产物：
  描述：

  (Z)-1-phenylbut-2-yn-1-one O-methyl oxime 在 一氯化碘 作用下， 以 二氯甲烷 为溶剂， 反应 0.75h， 以99%的产率得到4-碘-5-甲基-3-苯异噁唑
  参考文献：
  名称：

  亲电环化合成高取代异恶唑：一种有效合成伐地昔布

  摘要：

  大量官能取代的 2-alkyn-1-one O-甲基肟在温和的反应条件下在 ICl 存在下环化，以中等至极好的收率得到相应的 4-碘异恶唑。所得的 4-碘异恶唑经过各种钯催化反应生成 3,4,5-三取代的异恶唑，包括伐地考昔。

  DOI：

  10.1021/jo701942e

文献信息

• [EN] INTRACELLULAR RECEPTOR MODULATOR COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS MODULATEURS DE RÉCEPTEURS INTRACELLULAIRES ET PROCÉDÉS DE PRODUCTION ET D'UTILISATION DE CEUX-CI
  申请人：LIGAND PHARM INC

  公开号：WO2006019716A1

  公开（公告）日：2006-02-23

  This invention relates to compounds of Formula I, II or III with the definitions of R1-R10 according to claim 1 that bind to intracellular receptors and/or modulate activity of intracellular receptors, and to methods for making and using such compounds.

  这项发明涉及具有根据权利要求1中R1-R10的定义的化合物I、II或III，这些化合物与细胞内受体结合和/或调节细胞内受体活性，并涉及制备和使用这类化合物的方法。
• Highly Site Selective Formal [5+2] and [4+2] Annulations of Isoxazoles with Heterosubstituted Alkynes by Platinum Catalysis: Rapid Access to Functionalized 1,3-Oxazepines and 2,5-Dihydropyridines
  作者：Wen-Bo Shen、Xin-Yu Xiao、Qing Sun、Bo Zhou、Xin-Qi Zhu、Juan-Zhu Yan、Xin Lu、Long-Wu Ye

  DOI：10.1002/anie.201610042

  日期：2017.1.9

  Platinum‐catalyzed formal [5+2] and [4+2] annulations of isoxazoles with heterosubstituted alkynes enabled the atom‐economical synthesis of valuable 1,3‐oxazepines and 2,5‐dihydropyridines, respectively. Importantly, this Pt catalysis not only led to unique reactivity dramatically divergent from that observed under Au catalysis, but also proceeded via unprecedented α‐imino platinum carbene intermediates

  铂催化异恶唑与杂取代炔烃的正式[5 + 2]和[4 + 2]环空反应分别实现了经济的合成有价值的1,3-氧杂氮杂和2,5-二氢吡啶。重要的是，这种Pt催化不仅导致与Au催化下观察到的独特反应性显着不同，而且还通过前所未有的α-亚氨基铂卡宾中间体进行了反应。
• Development of one-pot synthesis of α-hydroxy α-trifluoromethyl amides
  作者：Zhaoyang Meng、William E. Butcher

  DOI：10.1016/j.tetlet.2013.07.064

  日期：2013.9

  An efficient one-pot-three-step method has been developed to assemble readily available aryl or heteroaryl halides, methyl trifluoropyruvate, and amines into biologically important α-hydroxy α-trifluoromethyl amides without isolation of any intermediates.

  已经开发出一种有效的一锅三步方法，以将易于获得的芳基或杂芳基卤化物，三氟丙酮酸甲酯和胺组装成生物学上重要的α-羟基α-三氟甲基酰胺，而无需分离任何中间体。
• 帕瑞昔布钠中间体5-甲基-3,4-二苯基异噁唑的制备方法
  申请人：北京沃邦医药科技有限公司

  公开号：CN108129411A

  公开（公告）日：2018-06-08

  本发明涉及一种帕瑞昔布钠中间体5‑甲基‑3,4‑二苯基异噁唑的制备方法，所述制备方法，步骤如下：步骤1，苯基丙炔基酮为起始原料，首先与甲醇胺盐酸盐缩合生成Z构型的1‑苯基‑1‑丙炔基‑3‑甲基‑肟；步骤2，Z构型的1‑苯基‑1‑丙炔基‑3‑甲基‑肟与氯化碘环加成反应生成3‑苯基‑4‑碘‑5‑甲基异噁唑；步骤3，3‑苯基‑4‑碘‑5‑甲基异噁唑与苯硼酸发生取代反应生成5‑甲基‑3,4‑二苯基异噁唑。
• [EN] PIPERIDIN-4-YL AZETIDINE DERIVATIVES AS JAK1 INHIBITORS<br/>[FR] DÉRIVÉS DE PIPÉRIDIN-4-YL AZÉTIDINE EN TANT QU'INHIBITEURS DE JAK1
  申请人：INCYTE CORP

  公开号：WO2011112662A1

  公开（公告）日：2011-09-15

  The present invention provides piperidin-4-yl azetidine derivatives, as well as their compositions and methods of use, that modulate the activity of Janus kinase 1 (JAK1) and are useful in the treatment of diseases related to the activity of JAK1 including, for example, inflammatory disorders, autoimmune disorders, cancer, and other diseases.

  本发明提供了哌啶-4-基氮杂环衍生物及其组合物和使用方法，其调节Janus激酶1（JAK1）的活性，并且对于治疗与JAK1活性相关的疾病具有用处，例如炎症性疾病，自身免疫性疾病，癌症和其他疾病。