tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate

• ChemBase编号: 61659
• 分子式: C12H20N2O2
• 平均质量: 224.2994
• 单一同位素质量: 224.15247789
• SMILES: C(=O)(N1CCC(CC1)CC#N)OC(C)(C)C
• Canonical SMILES: N#CCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h10H,4-6,8-9H2,1-3H3
• InChIKey: LARQASBBVGBMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(cyanomethyl)piperidine-1-carboxylate; tert-Butyl 4-(cyanomethyl)piperidine-1-carboxylate; (Piperidin-4-yl)acetonitrile, N-BOC protected; 4-(Cyanomethyl)piperidine, N-BOC protected; 1-Boc-4-(Cyanomethyl)piperidine

登记号

• CAS号: 256411-39-9
• MDL号: MFCD09801019
• PubChem SID: 162027400
• PubChem CID: 22248390

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4099755
• LogD (pH = 7.4): 1.4099755
• Log P: 1.4099755
• 摩尔折射率: 61.6248 cm^3
• 极化性: 23.862705 Å^3
• 极化表面积: 53.33 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: 70-74°C; 72 - 74°C; 76 - 77 °C; 76-77°C
• 疏水性(logP): 1.77

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%