2,2,5,5-四甲基-3-吡咯烷羧酰胺 | 702-96-5

• 物质功能分类: 有机原料 - 氨基化合物 - 酰胺类化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2,2,5,5-四甲基-3-吡咯烷羧酰胺
• 中文别名: 2,2,5,5-四甲基吡咯烷-3-氨甲酰胺
• 英文名称: 2,2,5,5-tetramethyl-pyrrolidine-3-carboxylic acid amide
• 英文别名: 2,2,5,5-Tetramethyl-pyrrolidin-3-carbonsaeure-amid；2,2,5,5-tetramethyl-3-pyrrolidinecarboxamide；3-Carbamoyl-2,2,5,5-tetramethylpyrrolidine；2,2,5,5-Tetramethylpyrrolidine-3-carboxamide
• CAS: 702-96-5
• 化学式: C₉H₁₈N₂O
• mdl: MFCD00014492
• 分子量: 170.255
• InChiKey: POAGFQOGFRYOFM-UHFFFAOYSA-N

物化性质

• 熔点：
  128-131 °C (lit.)
• 沸点：
  299.91°C (rough estimate)
• 密度：
  1.0114 (rough estimate)
• 溶解度：
  溶于丙酮、氯仿、二氯甲烷、乙酸乙酯、甲醇
• 稳定性/保质期：
  常温常压下稳定，避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338
• 储存条件：
  密封储存，应存放在阴凉、干燥的仓库中。

SDS

Name:	2 2 5 5-Tetramethyl-3-Pyrrolidine- Carboxamide Material Safety Data Sheet
Synonym:	None
CAS:	702-96-5

Section 1 - Chemical Product MSDS Name:2 2 5 5-Tetramethyl-3-Pyrrolidine- Carboxamide Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
702-96-5	3-Pyrrolidinecarboxamide, 2,2,5,5-Tetr	ca 100	211-871-3

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. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
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: 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. Wash clothing before reuse.
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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 702-96-5: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 129.00 - 131.00 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: C9H18N2O
Molecular Weight: 170.25

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 702-96-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Pyrrolidinecarboxamide, 2,2,5,5-Tetramethyl- - 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 702-96-5: No information available.
Canada
CAS# 702-96-5 is listed on Canada's NDSL List.
CAS# 702-96-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 702-96-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,2,5,5-四甲基-3-吡咯烷羧酰胺 在 sodium tungstate 、 sodium hypobromide 、 双氧水 作用下， 以 水 为溶剂， 生成 3-氨基-2,2,5,5-四甲基-1-吡咯烷酮
  参考文献：
  名称：

  Influerce of chemical structure of nitroxyl spin labels on their reduction by ascorbic acid

  摘要：

  DOI：

  10.1016/s0040-4020(01)96516-0
• 作为产物：
  描述：

  四甲基哌啶酮 在 镍 ammonium acetate 、 氢气 、 溴 作用下， 以 溶剂黄146 为溶剂， 生成 2,2,5,5-四甲基-3-吡咯烷羧酰胺
  参考文献：
  名称：

  Influerce of chemical structure of nitroxyl spin labels on their reduction by ascorbic acid

  摘要：

  DOI：

  10.1016/s0040-4020(01)96516-0

文献信息

• Dual Pharmacophores - PDE4-Muscarinic Antagonistics
  申请人：Callahan James Francis

  公开号：US20090197871A1

  公开（公告）日：2009-08-06

  The present invention is directed to novel compounds of Formula (I), pharmaceutical compositions and their use in therapy, for example as inhibitors of phosphodiesterase type IV (PDE4) and as antagonists of muscarinic acetylcholine receptors (mAChRs), in the treatment of/and or prophylaxis of respiratory diseases, including antiinflammatory and/or allergic diseases such as chronic obstructive pulmonary disease (COPD), asthma, rhinitis (e.g. allergic rhinitis), atopic dermatitis or psoriasis.

  本发明涉及式(I)的新化合物，药物组合物及其在治疗中的应用，例如作为磷酸二酯酶IV (PDE4)的抑制剂和毒蕈碱乙酰胆碱受体 (mAChRs)的拮抗剂，用于治疗和/或预防呼吸道疾病，包括抗炎症和/或过敏性疾病，如慢性阻塞性肺病 (COPD)、哮喘、鼻炎 (例如过敏性鼻炎)、特应性皮炎或银屑病。
• [EN] KYNURENINE-3-MONOOXYGENASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KYNURÉNINE-3-MONOOXYGÉNASE, COMPOSITIONS PHARMACEUTIQUES ET PROCÉDÉS D'UTILISATION DE CES COMPOSITIONS
  申请人：COURTNEY STEPHEN MARTIN

  公开号：WO2013033068A1

  公开（公告）日：2013-03-07

  Certain chemical entities are provided herein. Also provided are pharmaceutical compositions comprising at least one chemical entity and one or more pharmaceutically acceptable vehicle. Methods of treating patients suffering from certain diseases and disorders responsive to the inhibition of KMO activity are described, which comprise administering to such patients an amount of at least one chemical entity effective to reduce signs or symptoms of the disease or disorder are disclosed. These diseases include neurodegenerative disorders such as Huntington's disease. Also described are methods of treatment include administering at least one chemical entity as a single active agent or administering at least one chemical entity in combination with one or more other therapeutic agents. Also provided are methods for screening compounds capable of inhibiting KMO activity.

  本文提供了某些化学实体。还提供了包括至少一种化学实体和一种或多种药用可接受载体的药物组合物。描述了治疗对KMO活性抑制敏感的某些疾病和疾病的方法，包括向这些患者施用至少一种化学实体的有效量以减少疾病或疾病的体征或症状。这些疾病包括亨廷顿病等神经退行性疾病。还描述了治疗方法，包括将至少一种化学实体作为单一活性剂或将至少一种化学实体与一种或多种其他治疗剂结合使用。还提供了筛选能够抑制KMO活性的化合物的方法。
• Tyrosine kinase inhibitors
  申请人：——

  公开号：US20040192926A1

  公开（公告）日：2004-09-30

  The present invention relates to compounds which inhibit, regulate and/or modulate tyrosine kinase signal transduction, compositions which contain these compounds, and methods of using them to treat tyrosine kinase-dependent diseases and conditions, such as angiogenesis, cancer, tumor growth, atherosclerosis, age related macular degeneration, diabetic retinopathy, inflammatory diseases, and the like in mammals.

  本发明涉及抑制、调节和/或调节酪氨酸激酶信号转导的化合物，含有这些化合物的组合物，以及使用它们治疗哺乳动物中的酪氨酸激酶依赖性疾病和病状的方法，如血管生成、癌症、肿瘤生长、动脉硬化、年龄相关性黄斑变性、糖尿病性视网膜病变、炎症性疾病等。
• Synthesis of hydroxylamines using dioxiranes
  申请人：The Curators of the University of Missouri

  公开号：US05001233A1

  公开（公告）日：1991-03-19

  The subject invention relates to a method of synthesizing hydroxylamines from secondary amines. This method uses a dioxirane compound such as dimethyldioxirane (DMD, which is relatively stable and simple to synthesize), as the oxidizing agent. The reaction proceeds as follows: ##STR1## This method provides a simple, one-step reaction with high yields. It can be performed in acetone solution, and the transferral of an oxygen atom from dimethyldioxirane to the secondary amine converts the dioxirane into acetone, the solvent, permitting simple workup and purification. This method can be used with a wide variety of secondary amines, including aliphatic, aromatic, cyclic, and heterocyclic secondary amines, to create a corresponding variety of hydroxylamines.

  本发明涉及一种从二级胺合成羟胺的方法。该方法使用二氧杂环丙烷类化合物，如二甲基二氧杂环丙烷（DMD，相对稳定且易于合成）作为氧化剂。反应如下：##STR1## 该方法提供了一种简单的一步反应，收率高。它可以在丙酮溶液中进行，从二甲基二氧杂环丙烷向二级胺转移一个氧原子将二氧杂环丙烷转化为溶剂丙酮，方便简单的工作和纯化。该方法可用于各种二级胺，包括脂肪族、芳香族、环状和杂环二级胺，以创建相应的羟胺。
• 2,2,5,5-tetrasubstituted-pyrrolidine-1-oxyl compounds useful as MRI
  申请人：M.R.I., Inc.

  公开号：US05256397A1

  公开（公告）日：1993-10-26

  Nitroxides useful as MRI enhancing agents are of the formula ##STR1## wherein R.sub.1, R.sub.2, R.sub.3 and R.sub.4 each are alkyl of 1-4 carbon atoms; and R is --alk--COO.sup.- M.sup.+ or --B--N.sup.+ (Alk).sub.3 Hal.sup.- in which alk is alkylene of 1-8 carbon atoms, B is a divalent bond or alkylene of 1-8 carbon atoms, M.sup.+ is an ammonium or metal ion, Alk is alkyl of 1-8 carbon atoms or a corresponding alkyl group substituted by a free or esterified hydroxy group, and Hal.sup.- is Cl.sup.-, Br.sup.- or I.sup.-.

  Nitroxides作为MRI增强剂是以下式子的化合物：##STR1## 其中R.sub.1、R.sub.2、R.sub.3和R.sub.4各自是1-4个碳原子的烷基；而R是--alk--COO.sup.- M.sup.+或--B--N.sup.+ (Alk).sub.3 Hal.sup.-，其中alk是1-8个碳原子的烷基，B是二价键或1-8个碳原子的烷基，M.sup.+是铵离子或金属离子，Alk是1-8个碳原子的烷基或相应的烷基取代自由或酯化羟基的基团，而Hal.sup.-是Cl.sup.-、Br.sup.-或I.sup.-。