4553-21-3

• 常用中文名：2-(4-苄基哌嗪基)乙基-1-胺
• 常用英文名：1-(2-aminoethyl)-4-benzylpiperazine
• CAS号：4553-21-3
• 分子式：C₁₃H₂₁N₃
• 分子量：219.32600
• 发布时间：2018-12-08 17:16:53
• 更新时间：2024-01-06 20:10:59

名称

• 中文名: 1-(2-氨乙基)-4-苄基哌嗪
• 英文名: 2-(4-benzylpiperazin-1-yl)ethanamine
• 中文别名: 1-氨乙基-4-苯甲基哌嗪; 2-(4-苄基哌嗪基)乙基-1-胺; 4-苄基-1-哌嗪乙胺; 1-(2-氨乙基)-4-苯基哌嗪; 2-(4-苄基哌嗪基)乙基-1-胺
• 英文别名: 2-(4-benzyl-1-piperazinyl)ethanamine; 4-Benzyl-1-piperazineethanamine; MFCD00831097; 2-(4-benzylpiperazino)ethan-1-amine; 2-(4-benzylpiperazin-1-yl)-ethylamine; 2-(4-Benzyl-1-piperazinyl)ethylamine; 2-[4-benzylpiperazinyl]ethylamine; 2-(4-benzyl-piperazino)-ethylamine; 1-(2-Aminoethyl)-4-benzylpiperazine; 2-(1-benzylpiperazin-4-yl)ethylamine; 1-(2-Aminoethyl)-4-benzyl piperazine; 2-[4-(phenylmethyl)-1-piperazinyl]ethylamine; 2-(4-Benzylpiperazin-1-yl)ethanamine; 2-(4-Benzylpiperazin-1-Yl)Ethan-1-Amine

物化性质

• 密度: 1.053 g/cm3
• 沸点: 118 °C
• 熔点: 247ºC
• 分子式: C₁₃H₂₁N₃
• 分子量: 219.32600
• 闪点: 154.6ºC
• 精确质量: 219.17400
• PSA: 32.50000
• LogP: 1.33900
• 外观性状: 液体
• 储存条件:

  常温，避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：67.60

  2、 摩尔体积（m³/mol）：208.4

  3、 等张比容（90.2K）：537.0

  4、 表面张力（dyne/cm）：44.3

  5、 极化率（10 ^-24cm ³）：26.80

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积32.5

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:182

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  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：液体

  2. 密度（g/mL ,25/4℃）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：不确定

  5. 沸点（ºC,常压）：118

  6. 沸点（ºC,8mmHg）：不确定

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

Name: 2-(4-Benzylpiperazino)ethan-1-amine 95+% Material Safety Data Sheet Synonym: 1-(2-Aminoethyl)-4-benzylpiperazin CAS: 4553-21-3 Section 1 - Chemical Product MSDS Name:2-(4-Benzylpiperazino)ethan-1-amine 95+% Material Safety Data Sheet Synonym:1-(2-Aminoethyl)-4-benzylpiperazin Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4553-21-3 2-(4-Benzylpiperazino)ethan-1-amine 95+% unlisted Hazard Symbols: C Risk Phrases: 34 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. 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. 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. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. 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. 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# 4553-21-3: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 123 - 124 deg C @0.2mmHg Freezing/Melting Point: Not available. 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: C13H21N3 Molecular Weight: 219 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4553-21-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-(4-Benzylpiperazino)ethan-1-amine - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.* Hazard Class: 8 UN Number: 2735 Packing Group: III IMO Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S. Hazard Class: 8 UN Number: 2735 Packing Group: III RID/ADR Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S. Hazard Class: 8 UN Number: 2735 Packing group: III 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# 4553-21-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4553-21-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4553-21-3 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 主要的刺激性影响 在皮肤上面：刺激皮肤和粘膜 在眼睛上面：刺激的影响 致敏作用：没有已知的敏化影响 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39-S37
• 海关编码: 2933599090

合成路线

92042-93-8 ~95% 4553-21-3

文献：Takeda Pharmaceutical Company Limited Patent: EP1695961 A1, 2006 ; Location in patent: Page/Page column 99-100 ;

4553-20-2 ~97% 4553-21-3

文献：GE HEALTHCARE LIMITED; MEDI-PHYSICS, INC.; NEWINGTON, Ian, Martin; WYNN, Duncan George; NAIRNE, Robert James Domett; GUILBERT, Benedicte; MANDAL, Subrata; JINTO, Jose; VARADARAJAN, Sunderaraman; RANGASWAMY, Chitralekha; BETTS, Helen; DAVIS, Rebecca Patent: WO2011/150183 A1, 2011 ; Location in patent: Page/Page column 155; 157-158 ; WO 2011/150183 A1

195314-68-2 ~82% 4553-21-3

文献：Nakao, Kazuya; Shimizu, Ryo; Kubota, Hitoshi; Yasuhara, Mikiko; Hashimura, Yoshimasa; Suzuki, Toshikazu; Fujita, Toshio; Ohmizu, Hiroshi Bioorganic and Medicinal Chemistry, 1998 , vol. 6, # 6 p. 849 - 868

2759-28-6 ~% 4553-21-3

文献：Ruchelman, Alexander L.; Houghton, Peter J.; Zhou, Nai; Liu, Angela; Liu, Leroy F.; LaVoie, Edmond J. Journal of Medicinal Chemistry, 2005 , vol. 48, # 3 p. 792 - 804

上下游产品

上游产品  3
92042-93-8 4553-20-2 2759-28-6
下游产品  2
100221-90-7 140447-78-5

海关

海关编码	2933599090
中文概述	2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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	2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%