2-溴恶唑-5-甲酸乙酯 | 1060816-22-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-溴恶唑-5-甲酸乙酯
• 中文别名: 2-溴-1,3-恶唑-5-羧酸乙酯
• 英文名称: ethyl 2-bromooxazole-5-carboxylate
• 英文别名: ethyl 2-bromo-1,3-oxazole-5-carboxylate
• CAS: 1060816-22-9
• 化学式: C₆H₆BrNO₃
• 分子量: 220.023
• InChiKey: VZYKDUOPMKESLS-UHFFFAOYSA-N

物化性质

• 沸点：
  272.2±32.0 °C(Predicted)
• 密度：
  1.617±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 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
• 储存条件：
  2-8℃

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: ethyl 2-bromo-1,3-oxazole-5-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: ethyl 2-bromo-1,3-oxazole-5-carboxylate
CAS number: 1060816-22-9

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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: C6H6BrNO3
Molecular weight: 220.0

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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 bromide.

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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-溴恶唑-5-甲酸乙酯 在 copper(l) iodide 、 四(三苯基膦)钯 、 palladium 10% on activated carbon 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 28.0h， 生成 ethyl 2-(2-(pyridin-3-yl)ethyl)oxazole-5-carboxylate
  参考文献：
  名称：

  PYRIDINE-THIAZOLE-OXIME AND PYRIDINE-OXAZOLE-OXIME DERIVATIVES AS REACTIVATORS OF ORGANOPHOSPHOROUS NERVE AGENT (OPNA)-INHIBITED HUMAN ACETYLCHOLINESTERASE FOR THE TREATMENT OF NERVOUS AND/OR RESPIRATORY FAILURE AFTER INTOXICATION WITH OPNA

  摘要：

  本发明涉及一种具有如下式（I）的化合物：其中X为O或S；Y为-CH2-CH2-，-C=C-或-CH=CH-；Z为-CH2-；n为0至4之间的整数；R为烷基，芳基，杂芳基，环烷基，杂环烷基，生物分子，荧光探针或-N（R1）（R2）基团；其中R1和R2分别独立地为H，烷基，芳基，杂芳基或环烷基。还涉及包含至少一种如上式（I）化合物和至少一种药学上可接受的载体的药物组合物。最后，涉及将这种化合物用作药物，优选用于治疗由至少一种有机磷神经毒剂（OPNA）中毒引起的神经和/或呼吸衰竭；治疗像阿尔茨海默病这样的神经疾病；和/或治疗癌症。这些化合物作为OPNA抑制的hAChE（人乙酰胆碱酯酶）的再激活剂。本说明披露了示例化合物的合成以及通过体外实验数据来展示本发明化合物对人乙酰胆碱酯酶（hAChE）的再激活（例如，第28至56页；示例1和2；化合物；表1至3）。示例化合物包括：【这里可能包含一些化合物的图示或名称】

  公开号：

  EP3915983A1
• 作为产物：
  描述：

  噁唑-5-羧酸乙酯 在 lithium hexamethyldisilazane 、 四溴化碳 作用下， 以 四氢呋喃 为溶剂， 反应 2.17h， 以68%的产率得到2-溴恶唑-5-甲酸乙酯
  参考文献：
  名称：

  一种2-溴恶唑-5-甲酸乙酯的合成方法

  摘要：

  本发明公开了一种2‑溴恶唑‑5‑甲酸乙酯的合成方法。该方法为：以恶唑‑5‑羧酸乙酯为原料，经过碱拔氢后再与溴化试剂反应得到2‑溴恶唑‑5‑甲酸乙酯。虽然2‑溴恶唑‑5‑甲酸乙酯用于药物合成的报道有很多，但其合成路线却未见报道。本发明首次提出了合成路线，以较高的收率和高纯度制得2‑溴恶唑‑5‑甲酸乙酯。

  公开号：

  CN109666005A

文献信息

• [EN] MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] MODULATEURS DE LA VOIE DE RÉPONSE INTÉGRÉE AU STRESS
  申请人：CALICO LIFE SCIENCES

  公开号：WO2017193063A1

  公开（公告）日：2017-11-09

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾患和症状的化合物、组合物和方法。
• PYRROLO AND PYRAZOLOPYRIMIDINES AS UBIQUITIN-SPECIFIC PROTEASE 7 INHIBITORS
  申请人：Forma Therapeutics, Inc.

  公开号：US20160185785A1

  公开（公告）日：2016-06-30

  The invention relates to inhibitors of USP7 inhibitors useful in the treatment of cancers, neurodegenerative diseases, immunological disorders, inflammatory disorders, cardiovascular diseases, ischemic diseases, viral infections and diseases, and bacterial infections and diseases, having the Formula: where m, n, X 1 , X 2 , R 1 -R 5 , R 5′ and R 6 are described herein.

  这项发明涉及USP7抑制剂，用于治疗癌症、神经退行性疾病、免疫紊乱、炎症性疾病、心血管疾病、缺血性疾病、病毒感染和疾病、细菌感染和疾病，具有以下结构式： 其中m、n、X1、X2、R1-R5、R5'和R6如本文所述。
• BISARYL-BONDED ARYLTRIAZOLONES AND USE THEREOF
  申请人：Furstner Chantal

  公开号：US20130190330A1

  公开（公告）日：2013-07-25

  The present application relates to novel bisaryl-linked 5-aryl-1,2,4-triazolone derivatives, to processes for preparing them, to their use alone or in combinations for the treatment and/or prevention of diseases and also to their use for the production of medicaments for the treatment and/or prevention of diseases, more particularly for the treatment and/or prevention of cardiovascular disorders.

  本申请涉及新型的双芳基连接的5-芳基-1,2,4-三唑啉酮衍生物，涉及制备它们的方法，涉及它们单独或组合用于治疗和/或预防疾病，以及涉及它们用于生产用于治疗和/或预防疾病的药物，尤其是用于治疗和/或预防心血管疾病的药物。
• [EN] METHYLAMINE DERIVATIVES AS LYSYSL OXIDASE INHIBITORS FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE LA MÉTHYLAMINE COMME INHIBITEURS DE LA LYSYL OXIDASE POUR LE TRAITEMENT DU CANCER
  申请人：THE INST OF CANCER RESEARCH: ROYAL CANCER HOSPITAL

  公开号：WO2017141049A1

  公开（公告）日：2017-08-24

  Provided are compounds of the Formula (I), or a pharmaceutically acceptable salt thereof, wherein W, X, Y, Z, x, R1, R2, R3, x and n are defined in the specification. The compounds are inhibitors of lysyl oxidase (LOX) and lysyl oxidase-like (LOXL) family members (LOXL1, LOXL2, LOXL3, LOXL4) and are useful in therapy, particularly in the treatment of cancer. Also disclosed are LOX inhibitors for use in the treatment of a cancer associated with EGFR and biomarkers that predict responsiveness to a LOX inhibitor.

  提供的是Formula (I)的化合物，或其药用可接受的盐，其中W、X、Y、Z、x、R1、R2、R3、x和n在规范中有定义。这些化合物是赖氨酸氧化酶（LOX）和赖氨酸氧化酶样（LOXL）家族成员（LOXL1、LOXL2、LOXL3、LOXL4）的抑制剂，并且在治疗中很有用，特别是在癌症治疗中。还披露了用于治疗与EGFR相关的癌症的LOX抑制剂，以及预测对LOX抑制剂响应性的生物标志物。
• [EN] 3-OXO-TETRAHYDRO-FURO[3,2-B]PYRROL-4(5H)-YL) DERIVATIVES I<br/>[FR] DÉRIVÉS 3-OXO-TÉTRAHYDRO-FURO [3,2-B] PYRROL -4 (5H)-YL)
  申请人：GRUENENTHAL GMBH

  公开号：WO2015161928A1

  公开（公告）日：2015-10-29

  The invention relates to amidic oxotetrahydro-2H-furo[3.2-b]pyrrol-4(5H)-yl) derivatives as dual CatS/K inhibitors, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及作为双重CatS/K抑制剂的酰胺氧代四氢-2H-呋喃[3.2-b]吡咯-4(5H)-基)衍生物，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。