tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 64882
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: C1(CCN(C1)C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7,11H2,1-3H3
• InChIKey: OGCCBDIYOAFOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate
• 别名: 1-Boc-3-(氨甲基)吡咯烷; tert-Butyl 3-(aminomethyl)-pyrrolidine-1-carboxylate; tert-Butyl 3-(aminomethyl)pyrrolidine-1-carboxylate; 3-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; 3-(Aminomethyl)pyrrolidine, N1-BOC protected; 1-Boc-(3-Aminomethyl)pyrrolidine; 1-tert-Butoxycarbonyl-3-(aminomethyl)pyrrolidine; 1-Boc-3-(aminomethyl)pyrrolidine; 3-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 270912-72-6
• MDL号: MFCD01861798
• PubChem SID: 162030621
• PubChem CID: 2756485

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6501505
• LogD (pH = 7.4): -1.9358399
• Log P: 0.35908118
• 摩尔折射率: 55.1885 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%