3-氯甲基-5-(4-甲氧基苯基)-1,2,4-氧二唑 | 73217-31-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-氯甲基-5-(4-甲氧基苯基)-1,2,4-氧二唑
• 英文名称: 3-chloromethyl-5-(4-methoxyphenyl)-[1,2,4]oxadiazole
• 英文别名: 3-(Chloromethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
• CAS: 73217-31-9
• 化学式: C₁₀H₉ClN₂O₂
• mdl: MFCD00084967
• 分子量: 224.647
• InChiKey: LSYCZBSPYWGGHC-UHFFFAOYSA-N

物化性质

• 熔点：
  62-64°C

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

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	3-(Chloromethyl)-5-(4-methoxyphenyl)-1 2 4-oxadiazole 97% Material Safety Data Sheet
Synonym:
CAS:	73217-31-9

Section 1 - Chemical Product MSDS Name:3-(Chloromethyl)-5-(4-methoxyphenyl)-1 2 4-oxadiazole 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
73217-31-9	3-(Chloromethyl)-5-(4-methoxyphenyl)-1	97%	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:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 73217-31-9: Personal Protective Equipment Eyes: Not available.
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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 62 - 64 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: 225

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 73217-31-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Chloromethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 73217-31-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 73217-31-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 73217-31-9 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：

  3-氯甲基-5-(4-甲氧基苯基)-1,2,4-氧二唑 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 N'-[5-(4-methoxy-phenyl)-[1,2,4]oxadiazol-3-ylmethylene]-N,N-dimethyl-benzene-1,4-diamine N'-oxide
  参考文献：
  名称：

  Palazzo,G. et al., Journal of Heterocyclic Chemistry, 1979, vol. 16, p. 1469 - 1475

  摘要：

  DOI：
• 作为产物：
  描述：

  [(Z)-(1-amino-2-chloroethylidene)amino] 4-methoxybenzoate 以 甲苯 为溶剂， 生成 3-氯甲基-5-(4-甲氧基苯基)-1,2,4-氧二唑
  参考文献：
  名称：

  作为高亲和力和选择性A2B腺苷受体拮抗剂的新型1,3-二丙基-8-（1-杂芳基甲基-1H-吡唑-4-基）-黄嘌呤衍生物。

  摘要：

  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。

  DOI：

  10.1016/j.bmcl.2005.10.002

文献信息

• [EN] ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF<br/>[FR] DÉRIVÉS AMINOESTER D'ALKALOÏDES ET COMPOSITION MÉDICINALE LES COMPRENANT
  申请人：CHIESI FARMA SPA

  公开号：WO2011160919A1

  公开（公告）日：2011-12-29

  The present invention relates to alkaloid aminoester derivatives acting as muscarinic receptor antagonists, processes for their preparation, compositions comprising them and therapeutic uses thereof.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酸酯衍生物，它们的制备方法，包含它们的组合物及其治疗用途。
• ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF
  申请人：AMARI Gabriele

  公开号：US20110311459A1

  公开（公告）日：2011-12-22

  The present invention relates to alkaloid aminoester compounds which act as muscarinic receptor antagonists, processes for the preparation of such a compound, compositions which contain such a compound, and therapeutic uses of such a compound.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酯化合物，制备此类化合物的方法，含有此类化合物的组合物，以及此类化合物的治疗用途。
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• Inhibitors of aspartyl protease
  申请人：Vertex Pharmaceuticals Incorporated.

  公开号：US20040122000A1

  公开（公告）日：2004-06-24

  The present invention relates to a novel class of sulfonamides which are aspartyl protease inhibitors. In one embodiment, this invention relates to a novel class of HIV aspartyl protease inhibitors characterized by specific structural and physicochemical features. This invention also relates to pharmaceutical compositions comprising these compounds. The compounds and pharmaceutical compositions of this invention are particularly well suited for inhibiting HIV-1 and HIV-2 protease activity and consequently, may be advantageously used as anti-viral agents against the HIV-1 and HIV-2 viruses. This invention also relates to methods for inhibiting the activity of HIV aspartyl protease using the compounds of this invention and methods for screening compounds for anti-HIV activity.

  本发明涉及一类新型磺胺类化合物，其为天冬氨酸蛋白酶抑制剂。在一个实施例中，本发明涉及一类新型HIV天冬氨酸蛋白酶抑制剂，其具有特定的结构和理化特征。本发明还涉及包含这些化合物的药物组合物。本发明的化合物和药物组合物特别适用于抑制HIV-1和HIV-2蛋白酶活性，因此，可以有利地用作抗HIV-1和HIV-2病毒的抗病毒剂。本发明还涉及使用本发明的化合物抑制HIV天冬氨酸蛋白酶活性的方法以及筛选具有抗HIV活性的化合物的方法。
• 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。