5-(3-硝基苯基)噁唑 | 89808-77-5

• 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-(3-硝基苯基)噁唑
• 中文别名: 5-(3-硝基苯基)-1,3-噁唑
• 英文名称: 5-(3-nitro-phenyl)-oxazole
• 英文别名: 5-(3-nitro-phenyl)oxazole；5-(3-nitrophenyl)oxazole；3-(Oxazol-5-yl)nitrobenzene；5-(3-nitrophenyl)-1,3-oxazole
• CAS: 89808-77-5
• 化学式: C₉H₆N₂O₃
• mdl: MFCD00085147
• 分子量: 190.158
• InChiKey: ALXACHUFQSLYBV-UHFFFAOYSA-N

物化性质

• 沸点：
  351.4±25.0 °C(Predicted)
• 密度：
  1.333±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 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：
  71.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(3-Nitrophenyl)oxazole
Synonyms:

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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-(3-Nitrophenyl)oxazole
CAS number: 89808-77-5

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H6N2O3
Molecular weight: 190.2

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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：

  5-(3-硝基苯基)噁唑 在 盐酸 、 tin(II) chloride dihdyrate 、 水 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 乙醇 、 异丙醇 为溶剂， 反应 42.42h， 生成 4-{5-[3-(4-methyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
  参考文献：
  名称：

  [EN] DIAZASPIROALKANEONE-SUBSTITUTED OXAZOLE DERIVATIVES AS SPLEEN TYROSINE KINASE INHIBITORS
  [FR] DÉRIVÉS D'OXAZOLE À SUBSTITUANT DIAZASPIROALCANONE EN TANT QU'INHIBITEURS DE LA TYROSINE KINASE SPLÉNIQUE

  摘要：

  本发明涉及替代噻唑衍生物的二氮杂螺环戊酮，能够选择性地调节、调控和/或抑制由某些与多种人类和动物疾病相关的天然和/或突变的蛋白激酶介导的信号传导，例如细胞增殖、代谢、自身免疫、过敏和退行性疾病。特别是，目前披露的化合物是Syk抑制剂。

  公开号：

  WO2015144614A1
• 作为产物：
  描述：

  对甲基苯磺酰甲基异腈 、 间硝基苯甲醛 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以95%的产率得到5-(3-硝基苯基)噁唑
  参考文献：
  名称：

  NOVEL OXAZOLE DERIVATIVES THAT INHIBIT SYK

  摘要：

  本发明涉及替代噁唑衍生物，能选择性地调节、调控和/或抑制由某些涉及人类和动物疾病的特定天然和/或突变蛋白激酶介导的信号转导，如细胞增殖、代谢、自身免疫、过敏、血液学、炎症和退行性疾病。具体来说，本发明的化合物是Syk抑制剂。本发明还涉及一种制造本发明化合物的方法。

  公开号：

  EP3144307A1

文献信息

• Charge Transport and Quantum Interference Effects in Oxazole-Terminated Conjugated Oligomers
  作者：Songsong Li、Hao Yu、Kenneth Schwieter、Kejia Chen、Bo Li、Yun Liu、Jeffrey S. Moore、Charles M. Schroeder

  DOI：10.1021/jacs.9b08427

  日期：2019.10.9

  anchor group to form stable gold-molecule-gold junctions. We further observe quantum interference (QI) effects in oxazole-terminated phenylene molecular junctions, including destructive QI in meta-substituted phenyl rings and constructive QI in para-substituted phenyl rings containing terminal oxazole groups with the same chemical constitution on both termini (i.e. O5O5 (5-oxazolyl) or O4O4 (4-oxazolyl)

  单分子结中的电荷传输主要取决于用于将分子线连接到电极的锚定基团的化学特性。在这项工作中，我们报告了带有恶唑锚的共轭低聚物的电荷传输特性，重点是杂原子取代位置在末端恶唑基团中的作用。我们的结果表明，恶唑可作为形成稳定的金-分子-金连接的有效锚定基团。我们进一步观察了恶唑封端的亚苯基分子结中的量子干涉 (QI) 效应，包括间位取代苯环中的破坏性 QI 和对位取代苯环中含有两个末端具有相同化学组成的对位取代苯环的建设性 QI（即 O5O5 （5-恶唑基）或 O4O4（4-恶唑基）连接在两个末端）。出奇，与对位取代的类似物相比，具有非等价结构（即 O4O5 恶唑末端连接）的间位取代苯环显示出意外更高的电导率。这些结果表明，除了 pi 共轭核的芳基取代模式之外，恶唑末端分子中的电荷传输还由恶唑锚的杂原子取代位置决定。我们的结果进一步表明，具有均质恶唑键的共轭分子遵循量子电路规则，即 G_O4-p-O4/G_O4-m-O4
• [EN] OXAZOLE AND THIAZOLE DERIVATIVES AS SELECTIVE PROTEIN KINASE INHIBITORS (C-KIT)<br/>[FR] DÉRIVÉS D'OXAZOLE ET DE THIAZOLE COMME INHIBITEURS SÉLECTIFS DE PROTÉINES KINASES (C-KIT)
  申请人：AB SCIENCE

  公开号：WO2013014170A1

  公开（公告）日：2013-01-31

  The present invention relates to compounds of formula I or pharmaceutically acceptable salts thereof: wherein R1, R2, R3, A, Q, W and X are as defined in the description. These compounds selectively modulate, regulate, and/or inhibit signal transduction mediated by certain native and/or mutant proteine kinases implicated in a variety of human and animal diseases such as cell proliferative, metabolic, allergic, and degenerative disorders. More particularly, these compounds are potent and selective native and/or mutant c-kit inhibitors.

  本发明涉及公式I的化合物或其药用盐：其中R1、R2、R3、A、Q、W和X如描述中所定义。这些化合物选择性地调节、调控和/或抑制由某些与多种人类和动物疾病有关的天然和/或突变的蛋白激酶介导的信号传导，如细胞增殖、代谢、过敏和退行性疾病。更具体地说，这些化合物是强效且选择性的天然和/或突变的c-kit抑制剂。
• Direct and Regioselective C–H Oxidative Difluoromethylation of Heteroarenes
  作者：Sheng-Qing Zhu、Yin-Li Liu、Huan Li、Xiu-Hua Xu、Feng-Ling Qing

  DOI：10.1021/jacs.8b08135

  日期：2018.9.19

  methods for the introduction of CF2H into heteroarenes. Herein we disclose a new strategy for the direct introduction of a difluoromethyl group into heteroarenes via the copper-mediated C-H oxidative difluoromethylation of heteroarenes with TMSCF2H. This mild and regioselective method enables the convenient synthesis of a range of difluoromethylated heteroarenes in high yields. The usage of 9,10-phenanthrenequinone

  二氟甲基 (CF2H) 在药物化学领域具有重要意义。然而，由于将 CF2H 引入杂芳烃的合成方法的限制，对含有该基团的分子支架的研究受到了阻碍。在此，我们公开了一种通过铜介导的 CH 氧化二氟甲基化杂芳烃与 TMSCF2H 将二氟甲基直接引入杂芳烃的新策略。这种温和且具有区域选择性的方法能够以高产率方便地合成一系列二氟甲基化杂芳烃。使用 9,10-菲醌 (PQ) 作为氧化剂对于这种新的二氟甲基化反应的成功至关重要。
• [EN] DIAMINOCYCLOHEXANE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE DIAMINOCYCLOHEXANE ET LEURS UTILISATIONS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013012827A1

  公开（公告）日：2013-01-24

  The present invention provides compounds of Formula (I), or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are agonists, partial agonists and modulators of the NPY Y4 receptor and may be used for the treatment and prophylaxis of various diseases and conditions.

  本发明提供了化合物的结构式（I），或其立体异构体，或其药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是NPY Y4受体的激动剂、部分激动剂和调节剂，可用于治疗和预防各种疾病和病况。
• Hydrazone derivative
  申请人：Kawagoe Keiichi

  公开号：US20060276433A1

  公开（公告）日：2006-12-07

  A compound represented by the following formula (I): wherein R 1 represents hydrogen, aryl which may have a substituent, a saturated or unsaturated 5- to 7-membered heterocyclic group which may have a substituent, etc.; R 2 represents hydrogen, aryl which may have a substituent, a saturated or unsaturated 5- to 7-membered heterocyclic group which may have a substituent, etc.; R 3 represents hydrogen, etc.; Ar represents a divalent group derived from aromatic hydrocarbon, etc.; X represents a single bond, linear or branched alkylene having from 1 to 3 carbon atoms which may have a substituent, etc.; and G represents halogen, a saturated or unsaturated 5- or 6-membered cyclic hydrocarbon group which may have a substituent, a saturated or unsaturated 5- to 7-membered heterocyclic group which may have a substituent, etc., a salt thereof or a solvate thereof; and an agent for inhibiting aggregation and/or deposition of an amyloid protein or an amyloid-like protein, which comprises the compound, a salt thereof or a solvate thereof.

  以下是式子（I）所代表的化合物： 其中，R1代表氢、芳基（可能带有取代基）、饱和或不饱和的5-至7-成员杂环基（可能带有取代基）等； R2代表氢、芳基（可能带有取代基）、饱和或不饱和的5-至7-成员杂环基（可能带有取代基）等； R3代表氢等； Ar代表从芳香族碳氢化合物衍生的二价基团等； X代表单键、线性或支链烷基，具有1至3个碳原子，可能带有取代基等； G代表卤素、饱和或不饱和的5-或6-成员环烃基（可能带有取代基）、饱和或不饱和的5-至7-成员杂环基（可能带有取代基）等，其盐或溶剂化物；以及用于抑制淀粉样蛋白或类淀粉样蛋白的聚集和/或沉积的药剂，包括该化合物、其盐或溶剂化物。