175463-32-8

• 常用中文名：1-Boc-3-氰基-4-吡咯烷酮
• 常用英文名：tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate
• CAS号：175463-32-8
• 分子式：C₁₀H₁₄N₂O₃
• 分子量：210.230
• 发布时间：2019-01-01 20:11:41
• 更新时间：2024-01-02 22:24:44

名称

• 中文名: 1-Boc-3-氰基-4-吡咯烷酮
• 英文名: 1-Boc-3-cyano-4-oxopyrrolidine
• 中文别名: 4-氧-3-氰基-1-N-BOC-吡咯烷; 3-氰基-4-氧代吡咯烷-1-甲酸叔丁酯; 3-氰-4-吡咯烷酮; 1-BOC-3-氰基-4-吡咯烷; 1-N-BOC-3-氰基-4-吡咯烷酮; 1-Boc-3-氰-4-吡咯烷酮; 1-N-BOC-3-氰基-吡咯烷酮; 1-N-叔丁氧羰基-4-氰基-3-吡咯烷酮
• 英文别名: 2-Methyl-2-propanyl 3-cyano-4-oxo-1-pyrrolidinecarboxylate; 1-Boc-3-cyano-4-pyrrolidinone; 1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester; 1-Boc-3-cyano-4-pyrrolidone; T5N CVTJ AVOX1&1&1 DCN; tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate; MFCD01318456; tert-Butyl-3-cyan-4-oxopyrrolidin-1-carboxylat; 4-cyano-1-N-boc pyrrolidin-3-one

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 360.7±42.0 °C at 760 mmHg
• 熔点: 160-167°C
• 分子式: C₁₀H₁₄N₂O₃
• 分子量: 210.230
• 闪点: 172.0±27.9 °C
• 精确质量: 210.100449
• PSA: 70.40000
• LogP: -0.30
• 外观性状: 固体;White to Light yellow powder to crystal
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.500
• 储存条件:

  保存方法：密闭，阴凉，通风干燥处

• 稳定性:

  避氧化物

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.7

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积70.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:334

  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:1

  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：黄色粉末 2. 密度（g/mL, 25 ℃ ）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：160-167

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC15 mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（ºC15 mmHg）：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：不能溶解于水的

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H302:Harmful if swallowed H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing Section3. Composition/information on ingredients. Ingredient name:tert-Butyl 3-cyano-4-oxopyrrolidine-1-carboxylate CAS number:175463-32-8 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate Eye contact: flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified No data Boiling point: Melting point:No data Flash point:No data Density:No data Molecular formula: C10H14N2O3 Molecular weight: 210.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 1、其它有害作用：通常对水是稍微危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): T+
• 危险品运输编码: UN3439
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2933990090

合成路线

266353-19-9 ~80% 175463-32-8

文献：Fancelli, Daniele; Berta, Daniela; Bindi, Simona; Cameron, Alexander; Cappella, Paolo; Carpinelli, Patrizia; Catana, Cornel; Forte, Barbara; Giordano, Patrizia; Giorgini, Maria Laura; Mantegani, Sergio; Marsiglio, Aurelio; Meroni, Maurizio; Moll, Juergen; Pittala, Valeria; Roletto, Fulvia; Severino, Dino; Soncini, Chiara; Storici, Paola; Tonani, Roberto; Varasi, Mario; Vulpetti, Anna; Vianello, Paola Journal of Medicinal Chemistry, 2005 , vol. 48, # 8 p. 3080 - 3084

266353-18-8 ~74% 175463-32-8

文献：Guo, Xin; Bai, Xiao-Guang; Li, Yi-Liang; An, Zhi-Jiao; Xu, Le-Xing; Han, Li-You; Liu, Ming-Liang; Guo, Hui-Yuan; Wang, Yu-Cheng Archiv der Pharmazie, 2011 , vol. 344, # 8 p. 523 - 529

44981-94-4 ~% 175463-32-8

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 13, # 24 p. 4399 - 4403

3088-42-4 ~% 175463-32-8

文献：Journal of Medicinal Chemistry, , vol. 48, # 8 p. 3080 - 3084

44915-39-1 ~% 175463-32-8

文献：Journal of Medicinal Chemistry, , vol. 48, # 8 p. 3080 - 3084

24424-99-5 ~% 175463-32-8

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 13, # 24 p. 4399 - 4403

44981-94-4 24424-99-5 ~% 175463-32-8

文献：Farmaco, , vol. 56, # 1-2 p. 41 - 44

上下游产品

上游产品  6
266353-19-9 266353-18-8 44981-94-4 3088-42-4
44915-39-1 24424-99-5
下游产品  7
398491-59-3 398495-65-3 175463-34-0 197143-33-2
175463-14-6 761443-69-0 773826-73-6

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%