2-甲基苯并[d]噁唑-6-羧酸甲酯 | 136663-23-5

• 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-甲基苯并[d]噁唑-6-羧酸甲酯
• 中文别名: 2-甲基苯并噁唑-6-甲酸甲酯
• 英文名称: methyl 2-methyl-1,3-benzoxazole-6-carboxylate
• 英文别名: methyl 2-methylbenzo[d]oxazole-6-carboxylate；methyl 2-methylbenzoxazole-6-carboxylate；2-methyl-benzoxazole-6-carboxylic acid methyl ester；2-Methyl-benzoxazol-6-carbonsaeure-methylester；2-methyl-benzooxazole-6-carboxylic acid methyl ester；2-methyl-6-benzoxazole carboxylic acid methyl ester
• CAS: 136663-23-5
• 化学式: C₁₀H₉NO₃
• 分子量: 191.186
• InChiKey: CIGMBXJEQUHKPR-UHFFFAOYSA-N

物化性质

• 熔点：
  103.5-104.5 °C(Solv: hexane (110-54-3))
• 沸点：
  286.7±13.0 °C(Predicted)
• 密度：
  1.243±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-methyl-1,3-benzoxazole-6-carboxylate
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: Methyl 2-methyl-1,3-benzoxazole-6-carboxylate
CAS number: 136663-23-5

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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, refrigerated.
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: C10H9NO3
Molecular weight: 191.2

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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-甲基苯并[d]噁唑-6-羧酸甲酯 在 吡啶 、 lithium aluminium tetrahydride 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 49.0h， 生成 2-(2-fluoro-phenylimino)-5-(2-methyl-benzooxazol-6-yl-methylene)-thiazolidin-4-one
  参考文献：
  名称：

  WO2007/103755

  摘要：

  公开号：
• 作为产物：
  描述：

  4-乙酰基氨基-3-羟基-苯甲酸甲酯 以 溶剂黄146 为溶剂， 反应 6.0h， 生成 2-甲基苯并[d]噁唑-6-羧酸甲酯
  参考文献：
  名称：

  ANTIANXIETY DRUGS AND A METHOD OF SCREENING THE SAME

  摘要：

  本发明的抗焦虑药物包括作为活性成分的食欲素受体拮抗剂、其药理上可接受的盐或其溶剂化物。本发明用于筛选具有抗焦虑作用的化合物的方法包括使用食欲素-A的步骤。

  公开号：

  US20070160538A1

文献信息

• ANTIANXIETY DRUGS AND A METHOD OF SCREENING THE SAME
  申请人：Sawai Toru

  公开号：US20070160538A1

  公开（公告）日：2007-07-12

  An anxiolytic drug of the invention comprises an orexin receptor antagonist, a pharmacologically acceptable salt thereof, or a solvate thereof as an active ingredient. A method for screening a compound having an anxiolytic action of the invention comprises a step of using orexin-A.

  本发明的抗焦虑药物包括作为活性成分的食欲素受体拮抗剂、其药理上可接受的盐或其溶剂化物。本发明用于筛选具有抗焦虑作用的化合物的方法包括使用食欲素-A的步骤。
• Novel Synthesis of Benzoxazoles from o-Nitrophenols and Amines
  作者：Hiromi Nishioka、Takashi Harayama、Yukiko Ohmori、Yumiko Iba、Eri Tsuda

  DOI：10.3987/com-04-s(p)11

  日期：——

  o-Nitrophenols and o-nitroaniline were reacted with amines at 210-215°C to produce the corresponding benzoxazoles and benzimidazoles, respectively, in moderate yields. The reactions between o-nitrophenols containing a CO 2 Me or OMe group on their benzene rings and N,N-diethylaniline were examined to investigate the effects of the position and electronic character of these substituents on the formation

  邻硝基苯酚和邻硝基苯胺在 210-215°C 与胺反应，分别以中等收率产生相应的苯并恶唑和苯并咪唑。研究了苯环上含有CO 2 Me 或OMe 基团的邻硝基苯酚与N,N-二乙基苯胺之间的反应，以研究这些取代基的位置和电子特性对恶唑环形成的影响。
• [EN] SUBSTITUTED BICYCLIC AMINES FOR THE TREATMENT OF DIABETES<br/>[FR] AMINES BICYCLIQUES SUBSTITUÉES POUR LE TRAITEMENT DU DIABÈTE
  申请人：MERCK SHARP & DOHME

  公开号：WO2010056717A1

  公开（公告）日：2010-05-20

  Described herein are substituted bicyclic amines. In particular, described herein are substituted bicyclic amines that are effective as antagonists of SSTR5 and useful for the treatment, control or prevention of disorders responsive to antagonism of SSTR5, such as type 2 diabetes, insulin resistance, lipid disorders, obesity, atherosclerosis, metabolic syndrome, depression, and anxiety.

  本文描述了替代的双环胺。具体来说，本文描述了作为SSTR5拮抗剂有效的替代双环胺，用于治疗、控制或预防对SSTR5拮抗有响应的疾病，如2型糖尿病、胰岛素抵抗、脂质紊乱、肥胖、动脉粥样硬化、代谢综合征、抑郁症和焦虑症。
• [EN] GEMINAL SUBSTITUTED QUINUCLIDINE AMIDE COMPOUNDS AS AGONISTS OF ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTORS<br/>[FR] COMPOSÉS AMIDE DE QUINUCLIDINE À SUBSTITUANTS GÉMINAL, EN TANT QU'AGONISTES DES RÉCEPTEURS NICOTINIQUES DE L'ACÉTYLCHOLINE Α7
  申请人：FORUM PHARMACEUTICALS INC

  公开号：WO2016100184A1

  公开（公告）日：2016-06-23

  The present invention relates to novel geminal substituted quinuclidine amide compounds, and pharmaceutical compositions of the same, that are suitable as agonists or partial agonists of α7- nAChR, and methods of preparing these compounds and compositions, and the use of these compounds and compositions in methods of maintaining, treating and/or improving cognitive function. In particular, methods of administering the compound or composition to a patient in need thereof, for example a patient with a cognitive deficiency and/or a desire to enhance cognitive function, that may derive a benefit therefrom.

  本发明涉及新型的伏立康定酰胺化合物，以及相应的药物组合物，其适用于作为α7-nAChR的激动剂或部分激动剂，并且涉及制备这些化合物和组合物的方法，以及在维持、治疗和/或改善认知功能的方法中使用这些化合物和组合物，特别是将该化合物或组合物用于需要的患者的给药方法，例如患有认知缺陷和/或希望增强认知功能的患者，这些患者可能从中获益。
• Heterocyclic N-acetonylbenzamides and their use as fungicides
  申请人：Dow AgroSciences LLC

  公开号：EP1229027A1

  公开（公告）日：2002-08-07

  Certain N-acetonylbenzamides and their use as fungicides are disclosed. The N-acetonylbenzamides disclosed contain a heterocyclic ring fused to an aromatic ring. These compounds are particularly effective against phytopathogenic fungi of the class Oomycetes. Also disclosed is a method for controlling phytopathogenic fungi by applying one or more of the heterocyclic N-acetonylbenzamides of the present invention, optionally with one or more additional fungicidal compounds.

  本文披露了某些N-乙酰苯甲酰胺及其作为杀菌剂的用途。所披露的N-乙酰苯甲酰胺含有与芳香环融合的杂环环。这些化合物特别有效地针对卵菌纲植物病原真菌。同时还披露了一种通过施用本发明的一种或多种杂环N-乙酰苯甲酰胺来控制植物病原真菌的方法，可选地与一种或多种额外的杀菌化合物一起使用。