5-乙基-3-对甲苯-1,2,4-噁二唑 | 81386-31-4

• 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-乙基-3-对甲苯-1,2,4-噁二唑
• 英文名称: 5-ethyl-3-(p-tolyl)-1,2,4-oxadiazole
• 英文别名: 5-Ethyl-3-p-tolyl-1,2,4-oxadiazole；5-ethyl-3-(4-methylphenyl)-1,2,4-oxadiazole
• CAS: 81386-31-4
• 化学式: C₁₁H₁₂N₂O
• mdl: MFCD09972167
• 分子量: 188.229
• InChiKey: UAOUFKKDOFRILC-UHFFFAOYSA-N

物化性质

• 沸点：
  307.7±35.0 °C(Predicted)
• 密度：
  1.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 5-Ethyl-3-p-tolyl-1,2,4-oxadiazole
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 5-Ethyl-3-p-tolyl-1,2,4-oxadiazole
CAS number: 81386-31-4

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C11H12N2O
Molecular weight: 188.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-乙基-3-对甲苯-1,2,4-噁二唑 在 basic cobalt(II) carbonate 、 sodium bromide 作用下， 以 溶剂黄146 为溶剂， 反应 11.0h， 以86%的产率得到4-(5-乙基-1,2,4-�f二唑-3-基)苯甲酸
  参考文献：
  名称：

  含有 1,2,4-恶二唑环的苯甲酸的合成

  摘要：

  通过选择性氧化 5-R-3-tolyl-1,2,4-oxadiazoles 合成 4 和 3-(5-R-1,2,4-oxadiazol-3-yl) 苯甲酸的新方法建议在基于乙酸钴的催化体系存在下使用空气氧气。与已知程序相比，这种合成使我们能够以更高的收率和更短的步骤序列获得产品。

  DOI：

  10.1007/s11172-015-0833-6
• 作为产物：
  描述：

  对甲苯腈 在 fac-tris(2-phenylpyridinato-N,C2')iridium(III) 、 potassium 2,3,5,6-tetrafluoropyridine-4-thiolate 、 三氟化硼乙醚 、 羟胺 、 potassium hydrogencarbonate 、 三苯基膦 作用下， 以 甲醇 、 水 、 二甲基亚砜 为溶剂， 反应 73.25h， 生成 5-乙基-3-对甲苯-1,2,4-噁二唑
  参考文献：
  名称：

  四氟吡啶基硫醇盐作为实现 1,2,4-恶二唑光氧化还原烷基化的工具

  摘要：

  描述了一种使用卤代烷作为自由基前体对 1,2,4-恶二唑进行自由基官能化的方法。反应效率由四氟吡啶基硫醇钾添加剂决定，该添加剂具有双重作用。首先，硫醇盐将卤代烷转化为更具反应性的氟化芳基硫醚，后者经历 C-S 键的光氧化还原活化。其次，硫醇盐通过将烷基自由基转化回硫化物来减少烷基自由基的非生产性损失。

  DOI：

  10.1002/adsc.202400075

文献信息

• ANTI-ENTEROVIRUS 71 THIADIAZOLIDINE DERIVATIVE
  申请人：JIANGSU KANION PHARMACEUTICAL CO. LTD

  公开号：US20170066732A1

  公开（公告）日：2017-03-09

  Disclosed is a novel anti-enterovirus 71 (EV71) 1,2,5-thiadiazolidine-1,1-dioxide derivative or a pharmaceutically acceptable salt thereof; and specifically, a compound represented by formula (II) or a pharmaceutically acceptable salt thereof.

  揭示了一种新型抗肠道病毒71（EV71）1,2,5-噻二唑啉-1,1-二氧化物衍生物或其药用盐；具体而言，是由式（II）表示的化合物或其药用盐。
• A Novel, One-Pot, Three-Component Synthesis of 1,2,4-Oxadiazoles under Microwave Irradiation and Solvent-Free Conditions
  作者：Mehdi Adib、Mohammad Mahdavi、Niusha Mahmoodi、Hooshang Pirelahi、Hamid Bijanzadeh

  DOI：10.1055/s-2006-944200

  日期：2006.7

  A novel synthesis of 3,5-disubstituted 1,2,4-oxadiazoles is described from a one-pot, three-component reaction between nitriles, hydroxylamine, and Meldrum's acids under microwave irradiation and solvent-free conditions in good to excellent yields.

  3,5-二取代 1,2,4-恶二唑的新合成描述了在微波辐射和无溶剂条件下，腈、羟胺和 Meldrum 酸之间的一锅三组分反应，收率良好。
• [EN] N-CYCLYL-3 - (CYCLYLCARBONYLAMINOMETHYL) BENZAMIDE DERIVATIVES AS RHO KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE N-CYCLYL-3-(CYCLYLCARBONYLAMINOMÉTHYL)BENZAMIDE EN TANT QU'INHIBITEURS DE LA RHO KINASE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012006203A1

  公开（公告）日：2012-01-12

  The present invention relates to compounds of formula (I) : and pharmaceutically acceptable salts thereof, wherein R1and R2 are various ring systems. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of Rho Kinase mediated diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及化合物的公式（I）及其药学上可接受的盐，其中R1和R2是不同的环系统。该发明还涉及包括这些化合物的药物组合物，使用这些化合物治疗Rho激酶介导的疾病和障碍的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• Substtituted aryl oximes
  申请人：Escher Iris

  公开号：US20090221596A1

  公开（公告）日：2009-09-03

  The invention relates to compounds of the formula (I) in which A 1 , A 2 , R 1 , R 2 , R 3 , R 4 , R 5 and X are as defined in the description, to processes and intermediates for their preparation, and to their use for controlling pests.

  本发明涉及式(I)的化合物，其中A1、A2、R1、R2、R3、R4、R5和X如描述中所定义，以及其制备的过程和中间体，以及它们用于控制害虫的用途。
• SELECTIVE LIGANDS FOR THE DOPAMINE 3 (D3) RECEPTOR AND METHODS OF USING THE SAME
  申请人：Wang Shaomeng

  公开号：US20120232118A1

  公开（公告）日：2012-09-13

  Potent and selective ligands for the dopamine 3 (D 3 ) receptor are disclosed. The D 3 receptor ligands have a structural formula: wherein R 1 is C 1-6 alkyl or C 3-6 cycloalkyl; or wherein R 2 is substituted with one or two halogen(s) or OC 1-3 alkyl.

  揭示了多巴胺3（D3）受体的有效和选择性配体。D3受体配体具有以下结构式：其中R1是C1-6烷基或C3-6环烷基；或其中R2被一个或两个卤素或OC1-3烷基取代。