5-(2-氯苯基)-噁唑-4-羧酸甲酯 | 89204-91-1

• 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-(2-氯苯基)-噁唑-4-羧酸甲酯
• 中文别名: 5-(2-氯苯基)恶唑-4-羧酸甲酯
• 英文名称: Methyl 5-(2-chlorophenyl)oxazole-4-carboxylate
• 英文别名: methyl 5-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
• CAS: 89204-91-1
• 化学式: C₁₁H₈ClNO₃
• 分子量: 237.642
• InChiKey: OPVGROBAFGODPL-UHFFFAOYSA-N

物化性质

• 沸点：
  363.7±32.0 °C(Predicted)
• 密度：
  1.315±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 5-(2-chlorophenyl)oxazole-4-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 5-(2-chlorophenyl)oxazole-4-carboxylate
CAS number: 89204-91-1

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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.
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: C11H8ClNO3
Molecular weight: 237.6

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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, hydrogen chloride.

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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-(2-氯苯基)-噁唑-4-羧酸甲酯 在 盐酸 作用下， 以 水 为溶剂， 生成 Methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
  参考文献：
  名称：

  Syntheses of 2-mercapto-4-substituted imidazole derivatives with antiinflammatory properties.

  摘要：

  通过 C-酰基氨基甲酯（4）与硫氰酸钾的反应，合成了各种 2-巯基-4-取代的-5-咪唑羧酸盐（5）。咪唑羧酸盐（5）水解后再脱羧，可得到 2-巯基-4-取代的咪唑（8），收率很高。此外，氨基酮（9）与硫氰酸钾反应也可直接得到咪唑（8）。这些化合物（8）对卡拉胶诱导的大鼠爪水肿具有抗炎活性。在测试的化合物中，2-巯基-4-（3-噻吩基）咪唑（8r）的治疗指数值最高，与甲灭酸的治疗指数值相当。

  DOI：

  10.1248/cpb.32.2536

文献信息

• HETEROARYLS AND USES THEREOF
  申请人：Cullis Courtney A.

  公开号：US20120142732A1

  公开（公告）日：2012-06-07

  This invention provides compounds of formula IA or IB: wherein HY, R 1 , R 2 , and G 1 , are as described in the specification. The compounds are inhibitors of VPS34 and/or PI3K and are thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  该发明提供了公式IA或IB的化合物：其中HY，R1，R2和G1如规范中所述。这些化合物是VPS34和/或PI3K的抑制剂，因此可用于治疗增生性，炎症性或心血管疾病。
• Heteroaryls and uses thereof
  申请人：Cullis Courtney A.

  公开号：US08859768B2

  公开（公告）日：2014-10-14

  This invention provides compounds of formula IA or IB: wherein HY, R1, R2, and G1, are as described in the specification. The compounds are inhibitors of VPS34 and/or PI3K and are thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  该发明提供了式IA或IB的化合物：其中HY、R1、R2和G1如说明书所述。这些化合物是VPS34和/或PI3K的抑制剂，因此可用于治疗增殖性、炎症性或心血管疾病。
• MAEDA, SADAO;SUZUKI, MAMORU;IWASAKI, TAMEO;MATSUMOTO, KAZUO;IWASAWA, YOSH+, CHEM. AND PHARM. BULL., 1984, 32, N 7, 2536-2543
  作者：MAEDA, SADAO、SUZUKI, MAMORU、IWASAKI, TAMEO、MATSUMOTO, KAZUO、IWASAWA, YOSH+

  DOI：——

  日期：——
• US8859768B2
  申请人：——

  公开号：US8859768B2

  公开（公告）日：2014-10-14
• [EN] HETEROARYLS AND USES THEREOF<br/>[FR] HÉTÉROARYLES ET UTILISATIONS
  申请人：MILLENNIUM PHARM INC

  公开号：WO2012021615A1

  公开（公告）日：2012-02-16

  This invention provides compounds of formula IA or IB: wherein HY, R1, R2, and G1,are as described in the specification. The compounds are inhibitors of VPS34 and/or PI3K and are thus useful for treating proliferative, inflammatory, or cardiovascular disorders.