5-氯甲基-3-(4-氟苯基)-[1,2,4]噁二唑 | 721428-34-8

• 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-氯甲基-3-(4-氟苯基)-[1,2,4]噁二唑
• 中文别名: 5-氯甲基-3-(4-氟-苯基)-[1,2,4]恶二唑
• 英文名称: 5-(chloromethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
• CAS: 721428-34-8
• 化学式: C₉H₆ClFN₂O
• mdl: MFCD06366746
• 分子量: 212.611
• InChiKey: LMZZSCWNPOUYES-UHFFFAOYSA-N

物化性质

• 熔点：
  31-32 °C(Solv: hexane (110-54-3))
• 沸点：
  311.5±52.0 °C(Predicted)
• 密度：
  1.364±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  38.9
• 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
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P270,P280,P301+P312,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P321,P330,P363,P405,P501
• 危险品运输编号：
  1760
• 危险性描述：
  H302,H314
• 储存条件：
  存储条件为2-8°C，并需使用惰性气体保护。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxadiazole
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-Chloromethyl-3-(4-fluoro-phenyl)-[1,2,4]oxadiazole
CAS number: 721428-34-8

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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: C9H6ClFN2O
Molecular weight: 212.6

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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, hydrogen fluoride.

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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-氯甲基-3-(4-氟苯基)-[1,2,4]噁二唑 在 sodium azide 作用下， 生成 5-(azidomethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
  参考文献：
  名称：

  一些带有1,2,4-恶二唑和1,2,3-三唑部分的氮杂大环的合成

  摘要：

  摘要从1,4开始合成了一个在两个氮原子上带有炔丙基的四氮杂row醚4,9-二（prop-2-yn-1-yl）-1,4,9,12-四氮杂环十六烷-2,11-二酮，9，12-四氮杂环十六烷-2，11-二酮并与通过酰化制备的5-（叠氮甲基）-3-（4-R-苯基）-1，2，4-恶二唑进行1，3-环加成反应。将相应的对位取代的苯甲酰胺肟与氯乙酰氯混合，然后进行叠氮化。以这种方式，成功地获得了一系列带有1,2,4-恶二唑和1,2,3-三唑环的氮杂皇冠醚，并通过光谱/物理数据阐明了它们的结构。

  DOI：

  10.1134/s1070428020040193
• 作为产物：
  描述：

  4-氟苯甲酰肼 在 溶剂黄146 作用下， 以 2-氯-1,1,1-三甲氧基乙烷 为溶剂， 以89%的产率得到5-氯甲基-3-(4-氟苯基)-[1,2,4]噁二唑
  参考文献：
  名称：

  ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS

  摘要：

  披露的是具有公式I结构的异黄酮衍生物，它们作为ALDH-2抑制剂，用于治疗遭受精神疾病困扰的哺乳动物，例如抑郁症、广泛性焦虑症、社交恐惧症、恐慌症和睡眠障碍。

  公开号：

  US20090124672A1

文献信息

• ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION
  申请人：Zablocki Jeff

  公开号：US20080032995A1

  公开（公告）日：2008-02-07

  Disclosed are novel isoflavone derivatives having the structure of Formula I which are useful as ALDH-2 inhibitors for treating mammals for dependence upon drugs of addiction, for example addiction to dopamine-producing agent such as cocaine, morphine, amphetamines, nicotine, and alcohol.

  揭示了具有以下结构的新型异黄酮衍生物，其可用作ALDH-2抑制剂，用于治疗哺乳动物对成瘾药物的依赖，例如对多巴胺类药物如可卡因、吗啡、安非他命、尼古丁和酒精的依赖。
• [EN] QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC RECEPTOR ANTAGONISTS FOR THE TREATMENT OF ASTHMA AND CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD)<br/>[FR] DÉRIVÉS DE QUINUCLIDINE ET LEUR UTILISATION COMME ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES POUR LE TRAITEMENT DE L'ASTHME ET DE LA BRONCHOPNEUMOPATHIE CHRONIQUE OBSTRUCTIVE (BPCO)
  申请人：ASTRAZENECA AB

  公开号：WO2009139709A1

  公开（公告）日：2009-11-19

  The invention provides compounds of formula (I) wherein R1, R2, R3, R4, R5, Het1, n, Y and X are as defined in the specification, a process for their preparation, pharmaceutical compositions containing them, a process for preparing pharmaceutical compositions, their use in therapy and intermediates of use in their preparation.

  本发明提供式(I)化合物，其中R1、R2、R3、R4、R5、Het1、n、Y和X如说明书中所定义，制备这些化合物的方法，含有这些化合物的药物组合物，制备药物组合物的方法，它们在治疗中的用途，以及用于制备它们的中间体。
• [EN] ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION<br/>[FR] INHIBITEURS D'ALDH-2 DANS LE TRAITEMENT D'UNE ACCOUTUMANCE
  申请人：CV THERAPEUTICS INC

  公开号：WO2009094028A1

  公开（公告）日：2009-07-30

  Disclosed are novel isoflavone derivatives having the structure of Formula I which are useful as ALDH-2 inhibitors for treating mammals for dependence upon drugs of addiction, for example addiction to dopamine-producing agent such as cocaine, morphine, amphetamines, nicotine, and alcohol.

  揭示了具有Formula I结构的新型异黄酮衍生物，可用作ALDH-2抑制剂，用于治疗哺乳动物对成瘾药物的依赖，例如对多巴胺类药物如可卡因、吗啡、安非他命、尼古丁和酒精的依赖。
• Synthesis of novel triazoles bearing 1,2,4-oxadiazole and phenylsulfonyl groups by 1,3-dipolar cycloaddition of some organic azides and their biological activities
  作者：Yaşar DÜRÜST、Hamza KARAKUŞ、Muhsine Zeynep YAVUZ、Ali Akçahan GEPDİREMEN

  DOI：10.3906/kim-1309-59

  日期：——

  1,3-Dipolar cycloaddition of 5-azidomethyl-3-p-substituted phenyl-1,2,4-oxadiazoles to phenyl vinyl sulfone and bismaleimide gives rise straightforwardly to 1-((3-(p-substituted) phenyl-1,2,4-oxadiazol-5-yl)methyl)-4-(phenylsul\-fonyl)-4,5-dihydro-1H-1,2,3-triazoles and bisdihydropyrrolo[3,4-d][1,2,3]triazole-4,6(3aH,5H)-diones. The structures of the new cycloadducts were elucidated by means of IR, NMR (^1H, ^13}C, 2D), mass spectra, and physical characteristics (mp and R_f values). In addition, anticancer activities of the cycloadducts against MCF-7 cells were also investigated.

  5-叠氮甲基-3-对取代苯基-1,2,4-嗯二唑与苯基乙烯砜和双马来酰亚胺的1,3-偶极环加成反应，直接生成1-((3-(对取代)苯基-1,2,4-嗯二唑-5-基)甲基)-4-(苯磺酰基)-4,5-二氢-1H-1,2,3-三唑和双二氢吡咯并[3,4-d][1,2,3]三唑-4,6(3aH,5H)-二酮。通过红外、核磁共振(^1H、^13C、2D)、质谱和物理性质(熔点和R_f值)阐明了新环加合物的结构。此外，还研究了这些环加合物对MCF-7细胞的抗癌活性。
• [EN] TRIAZA-SPIRODECANONES AS DDR1 INHIBITORS<br/>[FR] TRIAZA-SPIRODÉCANONES UTILISÉES EN TANT QU'INHIBITEURS DE DDR1
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017005583A1

  公开（公告）日：2017-01-12

  The present invention relates to compounds of formula (I) or pharmaceutically acceptable salts thereof, wherein L and R1 to R5 are as described herein, as well as processes for their manufacture, pharmaceutical compositions comprising them, and their use as medicaments.

  本发明涉及式(I)的化合物或其药用盐，其中L和R1至R5如本文所述，以及它们的制备方法、包含它们的药物组合物，以及它们作为药物的用途。