169749-99-9

• 常用中文名：(S)-N-苄基-3-甲氨基吡咯烷
• 常用英文名：(3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine
• CAS号：169749-99-9
• 分子式：C₁₂H₁₈N₂
• 分子量：190.285
• 发布时间：2018-12-18 16:26:03
• 更新时间：2024-01-02 16:46:53

名称

• 中文名: (S)-N-苄基-3-甲氨基吡咯烷
• 英文名: (S)-N-Benzyl-3-methylaminopyrrolidine
• 中文别名: (3S)-(+)-1-苄基-3-(甲氨基)吡啶烷; (3S)-(+)-1-苄基-3-(甲氨基)吡咯烷
• 英文别名: (S)-1-Benzyl-3-methylaminopyrrolidine; (3S)-1-Benzyl-N-methyl-3-pyrrolidinamine; (3S)-1-benzyl-N-methylpyrrolidin-3-amine; 3-Pyrrolidinamine, N-methyl-1-(phenylmethyl)-, (3S)-; MFCD00191310; (3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 273.1±33.0 °C at 760 mmHg
• 分子式: C₁₂H₁₈N₂
• 分子量: 190.285
• 闪点: 105.6±16.4 °C
• 精确质量: 190.147003
• PSA: 15.27000
• LogP: 1.26
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.563
• 储存条件: 室温，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积15.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:164

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：未确定

  2. 密度（g/mL, 20 ℃ ）：0.99

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC mm）：未确定

  7. 折射率：3º

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

(3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine Revision number: 1 SAFETY DATA SHEET Section1. BASE INFORMATION Product name:(3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine Revision number:1 Section2. HAZARDS IDENTIFICATION Classification of the GHS PHYSICAL HAZARDSNot classified HEALTH HAZARDS Category 1C Skin corrosion/irritation Serious eye damage/eye irritationCategory 1 Not classified ENVIRONMENTAL HAZARDS GHS label elements Pictograms or hazard symbols Signal wordDanger Hazard statementCauses severe skin burns and eye damage Precautionary statements [Prevention]Do not breathe. Wash hands thoroughly after handling. Wear protective gloves/eye protection/face protection. [Response]IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing. IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. Wash contaminated clothing before reuse. Immediately call a POISON CENTER or doctor/physician. Store locked up. [Storage] [Disposal]Dispose of contents/container through a waste management company authorized by the local government Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Component(s):(3S)-(+)-1-Benzyl-3-(methylamino)pyrrolidine >98.0%(GC) Percent: CAS Number:169749-99-9 Chemical Formula:C12H18N2 Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Immediately call a POISON CENTER or doctor/physician. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. Immediately call a POISON CENTER or doctor/physician. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.Immediately call a POISON CENTER or doctor/physician. Ingestion:Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT induce vomiting. Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, carbon dioxide. media: Extinguishing media not to Water (It may scatter and spread fire.) be used: Specific hazards:Take care as it may decompose upon combustion or in high temperatures to generate poisonous fume. Specific methods:Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. When extinguishing fire, be sure to wear personal protective equipment. Special protective equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Use extra personal protective equipment (self-contained breathing apparatus). Keep Personal precautions, protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non- emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust). containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected up: material should be promptly disposed of, in accordance with appropriate laws and regulations. Section7. HANDLING AND STORAGE Handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent generation of vapor or mist. Wash hands and face thoroughly after handling. Use a closed system if possible. Use a ventilation, local exhaust if vapor or aerosol will be generated. Advice on safe handling:Avoid contact with skin, eyes and clothing. Storage Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store under inert gas. Store locked up. Store away from incompatible materials such as oxidizing agents. Packaging material:Law is followed. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath. Personal protective equipment Respiratory protection:Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied air respirator, etc. Use respirators approved under appropriate government standards and follow local and national regulations. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Hand protection:Impervious gloves. Eye protection:Safety goggles. A face-shield, if the situation requires. Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Liquid clear Form: Color:Colorless - Very pale yellow Odor:No data available pH: No data available Melting point/freezing point:No data available Boiling Point/Range:No data available Flash Point:No data available Explosive limits No data available Lower: Upper:No data available Density:0.99 Solubility:No data available Section10. STABILITY AND REACTIVITY Stability:Stable under proper conditions. Reactivity:No special reactivity has been reported. Conditions to avoid:Air-sensitive Incompartible materials: oxidizing agents Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) Products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available No data available NTP = Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobillity in soil log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:8: Corrosive. UN-No:2735 Proper shipping name:Polyamines, liquid, corrosive, n.o.s. Packing group:III Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): 22-52
• 海关编码: 2933990090

合成路线

101385-90-4 ~% 169749-99-9

文献：Journal of Medicinal Chemistry, , vol. 35, # 22 p. 4205 - 4213

116143-02-3 ~% 169749-99-9

文献：Journal of Medicinal Chemistry, , vol. 35, # 22 p. 4205 - 4213

116183-79-0 ~% 169749-99-9

文献：Journal of Medicinal Chemistry, , vol. 35, # 22 p. 4205 - 4213

116183-80-3 74-89-5 ~% 169749-99-9

文献：Journal of Medicinal Chemistry, , vol. 35, # 22 p. 4205 - 4213

上下游产品

上游产品  5
101385-90-4 116143-02-3 116183-79-0 116183-80-3
74-89-5
下游产品  1
169750-01-0

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%