(1R,5S)-双环[3.2.1]辛-3-酮 | 5019-82-9

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (1R,5S)-双环[3.2.1]辛-3-酮
• 中文别名: 双环[3.2.1]辛烷-2-酮
• 英文名称: bicyclo[3.2.1]octan-2-one
• 英文别名: 2-oxobicyclo-[3.2.1]octane
• CAS: 5019-82-9
• 化学式: C₈H₁₂O
• mdl: MFCD00074726
• 分子量: 124.183
• InChiKey: SXFPXZSENHPCSH-UHFFFAOYSA-N

物化性质

• 熔点：
  118-124
• 沸点：
  190.99°C (rough estimate)
• 密度：
  0.9381 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2914299000
• 安全说明：
  S24/25

SDS

Name:	Bicyclo (3.2.1)Octan-2-One 90-95%(GC) Material Safety Data Sheet
Synonym:	None Known
CAS:	5019-82-9

Section 1 - Chemical Product MSDS Name:Bicyclo (3.2.1)Octan-2-One 90-95%(GC) Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5019-82-9	Bicyclo[3.2.1]Octan-2-One	90-95%	225-704-7

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. 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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant 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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

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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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 5019-82-9: 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 and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 118.00 - 120.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H12O
Molecular Weight: 124.18

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants, heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 5019-82-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bicyclo[3.2.1]Octan-2-One - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 5019-82-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5019-82-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5019-82-9 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：

  (1R,5S)-双环[3.2.1]辛-3-酮 在 吡啶 、 苯基氯化硒 、 双氧水 、 sodium hydride 作用下， 反应 27.5h， 生成 (1S^*,5R^*)-3-carbomethoxybicyclo<3.2.1>oct-3-en-2-one
  参考文献：
  名称：

  Liu, Hsing-Jang; Yeh, Wen-Lung; Browne, Eric N. C., Canadian Journal of Chemistry, 1995, vol. 73, # 7, p. 1135 - 1147

  摘要：

  DOI：
• 作为产物：
  描述：

  2-exo-ethynylbicyclo<2.2.1>heptan-2-ol 在 sodium hydroxide 、 N-碘代丁二酰亚胺 、 hydroxy(tosyloxy)iodobenzene 、 碘 、 silver nitrate 作用下， 以 丙酮 为溶剂， 反应 42.0h， 生成 (1R,5S)-双环[3.2.1]辛-3-酮
  参考文献：
  名称：

  Ring Expansions of 2-Haloethynyl-2-norbornanols

  摘要：

  2-Haloethynyl-2-norbomanols react with iodine and Koser's reagent in acetonitrile to afford two ring-expanded products, 2-[(Z)-haloiodomethylidene]bicyclo[3.2.1]octan-3-one and 3-[(Z)-haloiodomethylidene]bicyclo[3.2.1]octan-2-one. These results contrast with the 2-haloethynyl-2-bomanols which lead to the corresponding 3-octanones.

  DOI：

  10.1016/s0040-4020(01)89294-2

文献信息

• 2-(1-Piperazinyl)-4-phenylcycloalkanopyridine derivatives, processes for
  申请人：Dainippon Pharmaceutical Co., Ltd.

  公开号：US05021421A1

  公开（公告）日：1991-06-04

  Novel 2-(1-piperazinyl)-4-phenyl-cycloalkanopyridine derivatives of the formula (I): ##STR1## wherein n is 3, 4, 5, 6 or 7; R.sup.1 is a hydrogen atom, C.sub.1 -C.sub.10 alkyl, C.sub.2 -C.sub.6 alkenyl, C.sub.2 -C.sub.6 alkynyl, C.sub.3 -C.sub.8 cycloalkyl, C.sub.3 -C.sub.6 cycloalkyl-(C.sub.1 -C.sub.4) alkyl, hydroxy-(C.sub.2 -C.sub.6) alkyl, C.sub.1 -C.sub.3 alkoxy-(C.sub.2 -C.sub.6) alkyl, acyloxy-(C.sub.2 -C.sub.6), alkyl, unsubstituted or substituted aroyl-(C.sub.1 -C.sub.6) alkyl, unsubstituted or substituted aryl, heteroaryl, or acyl; R.sup.2 and R.sup.3 are the same or different and are each a hydrogen atom, a halogen atom, C.sub.1 -C.sub.6 alkyl, C.sub.1 -C.sub.6 alkoxy, trifluoromethyl, or hydroxy; R.sup.4, R.sup.5 and R.sup.6 are the same or different and are each a hydrogen atom, C.sub.1 -C.sub.6 alkyl, or phenyl, or two of R.sup.4, R.sup.5 and R.sup.6 combine to form a single bond or C.sub.1 -C.sub.3 alkylene; R.sup.7 and R.sup.8 are the same or different and are each a hydrogen atom or C.sub.1 -C.sub.3 alkyl; m is 2 or 3, or an acid addition salt thereof, which is useful as a psychotropic drug, and processes for the preparation thereof.

  新型2-(1-哌嗪基)-4-苯基-环烷基吡啶衍生物的化学式(I)：##STR1## 其中n为3、4、5、6或7；R.sup.1为氢原子、C.sub.1-C.sub.10烷基、C.sub.2-C.sub.6烯基、C.sub.2-C.sub.6炔基、C.sub.3-C.sub.8环烷基、C.sub.3-C.sub.6环烷基-(C.sub.1-C.sub.4)烷基、羟基-(C.sub.2-C.sub.6)烷基、C.sub.1-C.sub.3烷氧基-(C.sub.2-C.sub.6)烷基、酰氧基-(C.sub.2-C.sub.6)烷基、未取代或取代的芳酰基-(C.sub.1-C.sub.6)烷基、未取代或取代的芳基、杂环芳基或酰基；R.sup.2和R.sup.3相同或不同，各自为氢原子、卤素原子、C.sub.1-C.sub.6烷基、C.sub.1-C.sub.6烷氧基、三氟甲基或羟基；R.sup.4、R.sup.5和R.sup.6相同或不同，各自为氢原子、C.sub.1-C.sub.6烷基或苯基，或R.sup.4、R.sup.5和R.sup.6中的两个结合形成单键或C.sub.1-C.sub.3亚烷基；R.sup.7和R.sup.8相同或不同，各自为氢原子或C.sub.1-C.sub.3烷基；m为2或3，或其酸盐加合物，可用作精神药物，以及其制备方法。
• Aryl Annulation of Cyclic Ketones via a Magnesium Carbometalation−6-π- Electrocyclization Protocol
  作者：Pierre E. Tessier、Natalie Nguyen、Matthew D. Clay、Alex G. Fallis

  DOI：10.1021/ol047602y

  日期：2005.3.1

  annulation of cyclic ketones is described. Palladium(0) coupling of a propargyl alcohol with the enol triflate of a ketone and addition of vinylmagnesium chloride generates a triene as a magnesium chelate that may be quenched with an electrophile. In some cases, the triene cyclizes under the reaction conditions. Aromatization is accomplished by exposure to manganese dioxide or dichlorodicyanoquinone

  描述了环酮芳基环化的新策略。炔丙醇与酮的三氟甲磺酸酯的钯（0）偶联以及乙烯基氯化镁的添加生成三烯作为镁螯合物，可以用亲电子体将其淬灭。在某些情况下，三烯在反应条件下环化。芳香化是通过暴露于二氧化锰或二氯二氰基醌（DDQ）来完成的。[反应：看文字]
• [EN] 2-AMINOTHIAZOLE COMPOUNDS USEFUL AS ASPARTYL PROTEASE INHIBITORS<br/>[FR] COMPOSES DE 2-AMINOTHIAZOLE UTILES EN TANT QU'INHIBITEURS DE L'ASPARTYLE-PROTEASE
  申请人：MERCK & CO INC

  公开号：WO2005097767A1

  公开（公告）日：2005-10-20

  The present invention is directed to 2-aminothiazole compounds which are aspartyl protease inhibitors, and are inhibitors of both the beta-secretase enzyme and HIV protease, and that are useful in the treatment of diseases in which the beta-secretase enzyme and HIV are involved, such as Alzheimer's disease, HIV Infection and AIDS. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the treatment of such diseases in which the beta-secretase enzyme and HIV protease are involved.

  本发明涉及2-氨基噻唑化合物，它们是天冬氨酸蛋白酶抑制剂，同时也是β-分泌酶和HIV蛋白酶的抑制剂，可用于治疗涉及β-分泌酶和HIV的疾病，如阿尔茨海默病、HIV感染和艾滋病。该发明还涉及包含这些化合物的药物组合物，以及在治疗涉及β-分泌酶和HIV蛋白酶的疾病中使用这些化合物和组合物。
• Modulators of muscarinic receptors
  申请人：Hurley J. Dennis

  公开号：US20060287303A1

  公开（公告）日：2006-12-21

  The present invention relates to modulators of muscarinic receptors. The present invention also provides compositions comprising such modulators, and methods therewith for treating muscarinic receptor mediated diseases.

  本发明涉及肌氨酸受体调节剂。本发明还提供包含这种调节剂的组合物，以及用于治疗肌氨酸受体介导疾病的方法。
• [EN] TETRAHYDROISOQUINOLINE DERIVATIVES<br/>[FR] DÉRIVÉS DE TÉTRAHYDROISOQUINOLINE
  申请人：VIIV HEALTHCARE UK LTD

  公开号：WO2017093938A1

  公开（公告）日：2017-06-08

  Compounds of Formula (I) are disclosed and methods of treating viral infections with compositions comprising such compounds.

  化合物的化学式（I）已经公开，并且揭示了使用含有这些化合物的组合物治疗病毒感染的方法。

表征谱图