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

• ChemBase编号: 42848
• 分子式: C11H20ClNO2
• 平均质量: 233.735
• 单一同位素质量: 233.11825657
• SMILES: C(=O)(N1CCC(CC1)CCl)OC(C)(C)C
• Canonical SMILES: ClCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
• InChIKey: CTSABEXZMPJSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(chloromethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(chloromethyl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(chloromethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(chloromethyl)piperidine; 4-(Chloromethyl)piperidine, N-BOC protected; tert-Butyl 4-(chloromethyl)tetrahydro-1(2H)-pyridinecarboxylate

登记号

• MDL号: MFCD08689676
• PubChem SID: 162047611
• PubChem CID: 18526116

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2235668
• LogD (pH = 7.4): 2.2235668
• Log P: 2.2235668
• 摩尔折射率: 61.2818 cm^3
• 极化性: 24.016022 Å^3
• 极化表面积: 29.54 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: 49 - 51 °C; 49-51°C

安全信息

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

产品相关信息

• 纯度: >95%