3-[4-叔丁基苯基]-5-氯甲基-1,2,4-氧二唑 | 175204-40-7

• 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-[4-叔丁基苯基]-5-氯甲基-1,2,4-氧二唑
• 英文名称: 3-(4-Tert-butylphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• CAS: 175204-40-7
• 化学式: C₁₃H₁₅ClN₂O
• 分子量: 250.72
• InChiKey: ZLQQUIHBQATFOP-UHFFFAOYSA-N

物化性质

• 熔点：
  46 °C
• 沸点：
  350.2±52.0 °C(Predicted)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  3

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-[4-(tert-Butyl)phenyl]-5-(chloromethyl)-1 2 4-oxadiazole tech Material Safety Data Sheet
Synonym:
CAS:	175204-40-7

Section 1 - Chemical Product MSDS Name:3-[4-(tert-Butyl)phenyl]-5-(chloromethyl)-1 2 4-oxadiazole tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175204-40-7	3-[4-(tert-Butyl)phenyl]-5-(chlorometh		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# 175204-40-7: 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: pleasant odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 46 - 48 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: C13H15ClN2O
Molecular Weight: 251

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175204-40-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-[4-(tert-Butyl)phenyl]-5-(chloromethyl)-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# 175204-40-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175204-40-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175204-40-7 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：

  金刚烷胺 、 3-[4-叔丁基苯基]-5-氯甲基-1,2,4-氧二唑 以a white solid (89%) is obtained的产率得到N-((3-(4-(tert-butyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)adamantan-1-amine
  参考文献：
  名称：

  INHIBITORS TARGETING DRUG-RESISTANT INFLUENZA A

  摘要：

  提供了符合公式（Ia）或（Ib）的化合物，可以通过与M2跨膜蛋白和其他类似的病毒孔蛋白相互作用，调节流感病毒（例如流感A病毒）的活性。还提供了一种治疗流感A受影响的疾病状态或感染的方法，包括给予含有一个或多个符合公式（Ia′）或（Ib）的化合物的组合物。

  公开号：

  US20150191439A1

文献信息

• 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。
• Chemical Compounds
  申请人：Turnbull Philip Stewart

  公开号：US20090170907A1

  公开（公告）日：2009-07-02

  This invention relates to non-steroidal compounds that are modulators of androgen, glucocorticoid, mineralocorticoid, and progesterone receptors, and also to the methods for the making and use of such compounds.

  这项发明涉及非甾体化合物，它们是雄激素、糖皮质激素、矿质皮质激素和孕激素受体的调节剂，以及这些化合物的制备和使用方法。
• Substituted heterocyclic compounds
  申请人：——

  公开号：US20030176447A1

  公开（公告）日：2003-09-18

  Disclosed are novel heterocyclic derivatives, useful for the treatment of various disease states, in particular cardiovascular diseases such as atrial and ventricular arrhythmias, intermittent claudication, Prinzmetal's (variant) angina, stable and unstable angina, exercise induced angina, congestive heart disease, and myocardial infarction. The compounds are also useful in the treatment of diabetes, and for increasing HDL plasma levels in mammals.

  揭示了一种新颖的杂环衍生物，用于治疗各种疾病状态，特别是心血管疾病，如心房和心室心律失常、间歇性跛行、普林兹梅塔（变异）心绞痛、稳定和不稳定心绞痛、运动诱发性心绞痛、充血性心力衰竭和心肌梗死。这些化合物还可用于治疗糖尿病，并可增加哺乳动物的高密度脂蛋白血浆水平。
• [EN] INHIBITORS TARGETING DRUG-RESISTANT INFLUENZA A<br/>[FR] INHIBITEURS CIBLANT LA GRIPPE A PHARMACORÉSISTANTE
  申请人：UNIV PENNSYLVANIA

  公开号：WO2013086131A1

  公开（公告）日：2013-06-13

  Provided are compounds according to formula (la) or (lb) as described herein, that are capable of modulating the activity of influenza viruses (e.g., influenza A virus), for example, via interaction with the M2 transmembrane protein, and other similar viroporins. Also provided are methods for treating an influenza A-affected disease state or infection comprising administering a composition comprising one or more compounds according to according to formulas (la') or (lb), as described herein.

  根据本文描述的公式（la）或（lb），提供了一些化合物，这些化合物能够调节流感病毒（例如流感A病毒）的活性，例如通过与M2跨膜蛋白以及其他类似的病毒孔蛋白相互作用。还提供了一种治疗流感A感染疾病状态或感染的方法，包括通过给予包含根据本文描述的公式（la'）或（lb）的一个或多个化合物的组合物进行治疗。
• [EN] SUBSTITUTED PIPERAZINE COMPOUNDS AND THEIR USE AS FATTY ACID OXIDATION INHIBITORS<br/>[FR] COMPOSES DE PIPERAZINE SUBSTITUES ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'OXYDATION D'ACIDES GRAS
  申请人：CV THERAPEUTICS INC

  公开号：WO2003008411A1

  公开（公告）日：2003-01-30

  Disclosed are novel heterocyclic derivatives of the formula (I), wherein amongst others R?1, R2, R3, R4, R5, R6, R7, and R8¿ are hydrogen; T is oxygen, sulfur, or NR11, in which R11 is hydrogen or lower alkyl; V is N<, -CH<, or N-CH<; X1 is hydrogen, optionally substituted lower alkyl, optionally substituted cycloalkyl, optionally substituted aryl, or optionally substituted heteroaryl; X2 is optionally substituted aryl or optionally substituted heteroaryl; Y is optionally substituted monocyclic heteroarylenyl; and Z?1 and Z2¿ are independently optionally substituted alkylene or 1-4 carbon atoms. The compounds are useful for the treatment of various disease states, in particular cardiovascular diseases such as atrial and ventricular arrhythmias, intermittent claudication, Prinzmetal's (variant) angina, stable and unstable angina, exercise induced angina, congestive heart disease, and myocardial infarction. The compounds are also useful in the treatment of diabetes, and for increasing HDL plasma levels in mammals.

  本发明涉及一种新型杂环衍生物的公开式（I），其中，R1、R2、R3、R4、R5、R6、R7和R8中的一些是氢；T为氧、硫或NR11，其中R11为氢或低碳基；V为N<、-CH<或N-CH<；X1为氢、可选取代的低碳基、可选取代的环烷基、可选取代的芳基或可选取代的杂环芳基；X2为可选取代的芳基或可选取代的杂环芳基；Y为可选取代的单环杂芳基；Z1和Z2独立地为可选取代的烷基或1-4碳原子。该化合物可用于治疗各种疾病状态，特别是心血管疾病，如心房和心室心律失常、间歇性跛行、普林兹梅塔尔（变异型）心绞痛、稳定和不稳定性心绞痛、运动诱发性心绞痛、充血性心力衰竭和心肌梗死。该化合物还可用于治疗糖尿病，并可提高哺乳动物的高密度脂蛋白血浆水平。