5-氯甲基-3-(4-甲氧基苯基)-1,2,4-恶二唑 | 57238-76-3

• 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-甲氧基苯基)-1,2,4-恶二唑
• 中文别名: 5-(氯甲基)-3-(4-甲氧基苯基)-1,2,4-噁二唑
• 英文名称: 5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• CAS: 57238-76-3
• 化学式: C₁₀H₉ClN₂O₂
• mdl: MFCD00831581
• 分子量: 224.647
• InChiKey: DNEALSFRYSYSDL-UHFFFAOYSA-N

物化性质

• 熔点：
  52 °C
• 沸点：
  354.9±52.0 °C(Predicted)
• 密度：
  1.278±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 储存条件：
  2-8°C

SDS

Name:	5-(Chloromethyl)-3-(4-methoxyphenyl)-1 2 4-oxadiazole Material Safety Data Sheet
Synonym:	None Known
CAS:	57238-76-3

Section 1 - Chemical Product MSDS Name:5-(Chloromethyl)-3-(4-methoxyphenyl)-1 2 4-oxadiazole Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57238-76-3	5-(Chloromethyl)-3-(4-methoxyphenyl)-1	90+	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed.
Do not ingest or inhale. Discard contaminated shoes. Use only with adequate ventilation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 57238-76-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 51 - 53 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H9ClN2O2
Molecular Weight: 224.65

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Amines, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 57238-76-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(Chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
WGK (Water Danger/Protection)
CAS# 57238-76-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57238-76-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57238-76-3 is not listed on the TSCA inventory.
It is for research and development use only.

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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-甲氧基苯基)-1,2,4-恶二唑 在 氢氧化钾 、 sodium acetate 作用下， 以 乙醇 、 苯 为溶剂， 生成 3-(4-Methoxy-phenyl)-5-chlorformyloxymethyl-1,2,4-oxadiazol
  参考文献：
  名称：

  PALAZZO; SILVESTRINI, Bollettino Chimico Farmaceutico, 1962, vol. 101, p. 251 - 258

  摘要：

  DOI：
• 作为产物：
  描述：

  4-甲氧基苯甲腈 在 盐酸羟胺 、 potassium carbonate 、 sodium hydroxide 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 5-氯甲基-3-(4-甲氧基苯基)-1,2,4-恶二唑
  参考文献：
  名称：

  乙酰胆碱酯酶抑制剂的设计，合成，生物学评估和对接研究：新型Ac啶酮1,2,4，恶二唑-1,2,3-三唑杂种

  摘要：

  在这项研究中，设计，合成并评估了新的a啶酮1,2,4，恶二唑1,2,3-三唑杂合体的乙酰胆碱酯酶和丁酰胆碱酯酶抑制活性。在各种合成的化合物中，10-（（1-（（3-（4--甲氧基苯基）-1,2,4-恶二唑-5-基）甲基）-1 H -1,2,3-三唑-4-基）甲基）吖啶-9-（10 ħ） -酮10b中显示出最有效的抗乙酰胆碱酯酶活性（IC 50  = 11.55  μ米）是一样有效的利凡斯的明。对接结果也与体外结果高度吻合，证实了化合物10b的双重结合抑制活性。

  DOI：

  10.1111/cbdd.12609

文献信息

• [EN] 1-AZA-BICYCLO [2.2.2] OCTANE DERIVATIVES USEFUL AS MUSCARINIC RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE 1-AZA-BICYCLO [2.2.2] OCTANE UTILES EN TANT QU'ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES
  申请人：ARGENTA DISCOVERY LTD

  公开号：WO2009153536A1

  公开（公告）日：2009-12-23

  The invention provides named compounds of formula (I), pharmaceutical compositions containing them, a process for preparing the pharmaceutical compositions and their use in therapy.

  本发明提供了公式(I)的命名化合物、含有它们的药物组合物、制备所述药物组合物的方法以及它们在治疗中的用途。
• IMIDAZOLE DERIVATIVES AS INHIBITORS OF TAFIA
  申请人：KALLUS Christopher

  公开号：US20080262028A1

  公开（公告）日：2008-10-23

  The present invention is directed to a compound of formula I: or any stereoisomeric form of the compound of the formula I or a mixture of these forms in any ratio or a physiologically acceptable salt of the compound of the formula I which inhibit the enzyme TAFIa (activated thrombin-activatable fibrinolysis inhibitor), and to a process for their preparation and to their use to treat described diseases where the substituents are as described in the specification.

  本发明涉及一种式I化合物： 或式I化合物的任何立体异构体形式，或这些形式的任何比例的混合物，或式I化合物的生理可接受盐，该化合物抑制酶TAFIa（活化的凝血酶可激活的纤维蛋白溶解抑制剂），以及涉及它们的制备方法及其用于治疗说明书中所述疾病的使用，其中取代基如说明书中所述。
• Novel 1,3-dipropyl-8-(1-heteroarylmethyl-1H-pyrazol-4-yl)-xanthine derivatives as high affinity and selective A2B adenosine receptor antagonists
  作者：Elfatih Elzein、Rao Kalla、Xiaofen Li、Thao Perry、Eric Parkhill、Venkata Palle、Vaibahv Varkhedkar、Art Gimbel、Dewan Zeng、David Lustig、Kwan Leung、Jeff Zablocki

  DOI：10.1016/j.bmcl.2005.10.002

  日期：2006.1

  3-dipropyl-8-(1-heteroarylmethyl-1H-pyrazol-4-yl)-xanthine derivatives as A(2B)-AdoR antagonists have been synthesized and evaluated for their binding affinities for the A(2B), A(1), A(2A), and A(3)-AdoRs. 8-(1-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-pur ine-2,6(3H,7H)-dione (4) displayed high affinity (K(i)=1 nM) and selectivity for the A(2B)-AdoR versus A(1), A(2A)

  合成了一系列新的1,3-二丙基-8-（1-杂芳基甲基-1H-吡唑-4-基）-黄嘌呤衍生物作为A（2B）-AdoR拮抗剂，并评估了它们与A（2B）的结合亲和力），A（1），A（2A）和A（3）-AdoR。8-（1-（（（3-苯基-1,2,4-恶二唑-5-基）甲基）-1H-吡唑-4-基）-1,3-二丙基-1H-嘌呤-2,6（ 3H，7H）-二酮（4）对A（2B）-AdoR与A（1），A（2A）和A（3）-AdoRs的亲和力（K（i）= 1 nM）和选择性高（ A（1）/ A（2B），A（2A）/ A（2B）和A（3）/ A（2B）选择性比分别为370、1100和480）。本文介绍了这类新型化合物的合成和SAR。
• Processes For The Preparation Of Anti-Viral Compounds And Compositions Containing Them
  申请人：Leivers Martin Robert

  公开号：US20100029655A1

  公开（公告）日：2010-02-04

  Disclosed are processes for the preparation of compounds of formula I and compositions that comprise said compounds of formula I. Also disclosed are processes for the preparation of compounds of formula III and compositions that comprise said compounds of formula III.

  公开了制备公式I化合物的过程以及包含所述公式I化合物的组合物。 还公开了制备公式III化合物的过程以及包含所述公式III化合物的组合物。
• 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。