2-甲基-6-硝基苯并恶唑 | 5683-43-2

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 2-甲基-6-硝基苯并恶唑
• 中文别名: 2-甲基-6-硝基-苯并恶唑；2-甲基-6-硝基苯并唑；2-甲基-6-硝基苯并噁唑
• 英文名称: 2-methyl-6-nitrobenzoxazole
• 英文别名: 2-Methyl-6-nitro-benzoxazol；2-methyl-6-nitrobenzo[d]oxazole；2-methyl-6-nitro-1,3-benzoxazole
• CAS: 5683-43-2
• 化学式: C₈H₆N₂O₃
• mdl: MFCD00022848
• 分子量: 178.147
• InChiKey: DPVZLXWUFYMLBK-UHFFFAOYSA-N

物化性质

• 熔点：
  157-158°C
• 沸点：
  303.1±15.0 °C(Predicted)
• 密度：
  1.395±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  71.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 海关编码：
  2934999090
• 危险类别码：
  R20/21/22,R36/37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将药物存放在避光、阴凉干燥的地方，并密封保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Methyl-6-nitro-1,3-benzoxazole
Product Name:
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
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Methyl-6-nitro-1,3-benzoxazole
Ingredient name:
CAS number: 5683-43-2

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H6N2O3
Molecular weight: 178.1

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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：

  2-甲基-6-硝基苯并恶唑 在 水 、 氢溴酸 、 铁粉 、 氯化铵 、 sodium nitrite 作用下， 以 甲醇 、 水 为溶剂， 反应 2.17h， 生成 N-(4-溴-2-羟基苯基)乙酰胺
  参考文献：
  名称：

  [EN] NEW GPR119MODULATORS
  [FR] NOUVEAUX MODULATEURS DE GPR119

  摘要：

  该申请涉及到Formula (Ia)的化合物以及这些化合物的药用盐、溶剂合物、水合物、几何异构体、互变异构体、光学异构体或其N-氧化物。该申请还涉及包括这些化合物的药物组合物，以及利用这些化合物预防和治疗与G-蛋白偶联受体GPR119相关的医疗状况，如糖尿病、肥胖和骨质疏松症。

  公开号：

  WO2009150144A1
• 作为产物：
  描述：

  2-甲基苯并唑 在 硫酸 、 硝酸 作用下， 生成 2-甲基-6-硝基苯并恶唑
  参考文献：
  名称：

  Newbery; Phillips, Journal of the Chemical Society, 1928, p. 121

  摘要：

  DOI：

文献信息

• Design, synthesis and biological evaluation of novel Pseudomonas aeruginosa DNA gyrase B inhibitors
  作者：Sridhar Jogula、Vagolu Siva Krishna、Nikhila Meda、Vadla Balraju、Dharmarajan Sriram

  DOI：10.1016/j.bioorg.2020.103905

  日期：2020.7

  In the present study, we attempted to develop a novel class of compounds active against Pseudomonas aeruginosa (Pa) by exploring the pharmaceutically well exploited enzyme targets. Since, lack of Pa gyrase B crystal structures, Thermus thermophilus gyrase B in complex with novobiocin (1KIJ) was used as template to generate model structure by performing homology modeling. Further the best model was

  在本研究中，我们试图通过探索药物上广泛使用的酶靶标来开发一类新型的对铜绿假单胞菌（Pausudoer aeruginosa）有活性的化合物。由于缺乏Pa促旋酶B晶体结构，因此将与新霉素（1KIJ）配合使用的Thermus thermophilus促旋酶B作为模板，通过进行同源性建模来生成模型结构。进一步验证了最佳模型，并使用内部数据库鉴定Pa DNA促旋酶B抑制剂，可用于高通量虚拟筛选，对接和动力学模拟。这项研究导致鉴定了针对Pa促旋酶超螺旋测定法的三个铅分子，IC50值在6.25-15.6 µM之间。Lead-1的优化和扩展产生了15种化合物。在合成的化合物中，六个化合物显示出比Lead-1（IC50 6.25 µM）更好的酶抑制作用。化合物13以最有潜力的化合物出现，表现出Pa促旋酶超螺旋的抑制作用，IC50为2.2 µM。在外排泵抑制剂存在下，MIC为8 µg / mL的体外Pa活性
• Iron-catalysed, general and operationally simple formal hydrogenation using Fe(OTf)₃ and NaBH₄
  作者：Alistair J. MacNair、Ming-Ming Tran、Jennifer E. Nelson、G. Usherwood Sloan、Alan Ironmonger、Stephen P. Thomas

  DOI：10.1039/c4ob00945b

  日期：——

  An operationally simple and environmentally benign formal hydrogenation protocol has been developed using a highly abundant iron(iii) salt and an inexpensive, bench stable, stoichiometric reductant, NaBH₄, in ethanol, under ambient conditions.

  已开发出一种操作简单且环境友好的正规氢化方案，使用高丰度的铁（III）盐和廉价、台面稳定、化学计量还原剂NaBH4，在乙醇中，在常温下进行。
• Palladium-catalyzed cross-coupling reaction of azides with isocyanides
  作者：Zhen Zhang、Zongyang Li、Bin Fu、Zhenhua Zhang

  DOI：10.1039/c5cc05981j

  日期：——

  A palladium-catalyzed cross-coupling reaction of azides with isocyanides is developed, providing a general synthetic route to unsymmetric carbodiimides.

  一种钯催化的偶联反应方法已经开发出来，可以将叠氮化合物与异氰酸酯进行偶联，从而提供了一种合成非对称碳二亚胺的通用途径。
• Fused heterocyclic succinimide compounds and analogs thereof, modulators of nuclear hormone receptor function
  申请人：——

  公开号：US20040077605A1

  公开（公告）日：2004-04-22

  Fused cyclic compounds, methods of using such compounds in the treatment of nuclear hormone receptor-associated conditions such as cancer and immune disorders, and pharmaceutical compositions containing such compounds.

  融合的环化合物，使用这种化合物治疗与核激素受体相关的疾病，如癌症和免疫紊乱的方法，以及含有这种化合物的药物组合物。
• METHOD FOR THE PREPARATION OF FUSED HETEROCYCLIC SUCCINIMIDE COMPOUNDS AND ANALOGS THEREOF
  申请人：Salvati E. Mark

  公开号：US20050119228A1

  公开（公告）日：2005-06-02

  Fused cyclic compounds, methods of using such compounds in the treatment of nuclear hormone receptor-associated conditions such as cancer and immune disorders, and pharmaceutical compositions containing such compounds.

  融合的环化合物，使用这种化合物治疗与核激素受体相关的疾病，如癌症和免疫紊乱的方法，以及含有这种化合物的药物组合物。