tert-butyl N-(piperidin-3-yl)carbamate

• ChemBase编号: 34019
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: C(=O)(NC1CNCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCNC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: WUOQXNWMYLFAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(piperidin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(piperidin-3-yl)carbamate
• 别名: 3-(Boc-氨基)哌啶; tert-Butyl N-(3-piperidinyl)carbamate; tert-Butyl piperidin-3-ylcarbamate; 3-Aminopiperidine, 3-BOC protected 97%; 3-(Boc-amino)piperidine; tert-Butyl piperidin-3-ylcarbamate; tert-butyl N-(piperidin-3-yl)carbamate; Piperidin-3-yl-carbamic acid tert-butyl ester; 3-(tert-Butoxycarbonylamino)piperidine

登记号

• CAS号: 172603-05-3
• MDL号: MFCD03839941
• PubChem SID: 160997326
• PubChem CID: 4233041

理论计算性质

• Acid pKa: 14.962428
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.207441
• LogD (pH = 7.4): -1.1248345
• Log P: 0.96779966
• 摩尔折射率: 54.7274 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102-108 °C; 102-108°C; 97 - 99°C
• 疏水性(logP): 1.51

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/37/38-50/53
• 安全公开号: 26-37; 26-60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H400
• GHS警示性声明: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C10H20N2O2

详细说明

Sigma Aldrich - 735841

包装
1 g in glass bottle