tert-butyl pyrrolidine-1-carboxylate

• ChemBase编号: 67267
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: N1(CCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
• InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl pyrrolidine-1-carboxylate
• 别名: 1-吡咯烷甲酸叔丁酯; 1-Boc-四氢吡咯; 1-Boc-吡咯烷; tert-Butyl pyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)pyrrolidine; Pyrrolidine, N-BOC protected 97%; tert-Butyl pyrrolidine-1-carboxylate; tert-Butyl 1-pyrrolidinecarboxylate; N-Boc-pyrrolidine; 1-Boc-Pyrrolidine; 1-Pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonylpyrrolidine; NT 0186; N-Boc-pyrrolidine; 1-Boc-3-Hydropyrrolidine; 1-Boc-pyrrolidine

登记号

• CAS号: 103057-44-9; 86953-79-9
• MDL号: MFCD00216581
• Beilstein号: 4664750
• PubChem SID: 162033003; 24866734
• PubChem CID: 643455

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4961121
• LogD (pH = 7.4): 1.4961121
• Log P: 1.4961121
• 摩尔折射率: 47.2295 cm^3
• 极化性: 18.488184 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colorless Oil
• 沸点: 130°C/20mm; 80 °C/0.2 mmHg(lit.); 80°C/0.2mm
• 闪点: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• 密度: 0.977; 0.977 g/mL at 25 °C(lit.)
• 折射率: 1.449; 1.4490; n20/D 1.449(lit.)

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H227; H315-H319-H335
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H17NO2

详细说明

Sigma Aldrich - 427055

包装
2, 10 g in glass bottle

Toronto Research Chemicals - B665850

N-Boc-pyrrolidine is a boc-protected cyclic amine used as a building block in the preparation of diastereomers by usually undergoing α'-lithiations and electrophilic substitution reactions.

参考文献

• Beak, P. et al.: J. Org. Chem., 58, 1109 (1993)