tert-butyl N-(piperidin-4-ylmethyl)carbamate

• ChemBase编号: 15768
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C1C(CCNC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCNCC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: VHYXAWLOJGIJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(piperidin-4-ylmethyl)carbamate; tert-butyl N-[(piperidin-4-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-(piperidin-4-ylmethyl)carbamate
• 别名: 4-(Boc-氨甲基)哌啶; tert-Butyl (piperidin-4-ylmethyl)carbamate; tert-Butyl (piperidin-4-ylmethyl)carbamate; 4-(Aminomethyl)piperidine, 4-BOC protected 95%; tert-butyl N-(piperidin-4-ylmethyl)carbamate; tert-butyl N-(4-piperidinylmethyl)carbamate; 4-(tert-Butoxycarbonylaminomethyl)piperidine; 4-(Boc-aminomethyl)piperidine; 4-(BOC-AMINOMETHYL)PIPERIDINE

登记号

• CAS号: 135632-53-0
• MDL号: MFCD01631214
• PubChem SID: 160979075
• PubChem CID: 723429

理论计算性质

• Acid pKa: 15.900089
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2502685
• LogD (pH = 7.4): -1.5826173
• Log P: 0.97099745
• 摩尔折射率: 59.7662 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103 - 105°C; 106-108°C; 153°C
• 疏水性(logP): 1.31

安全信息

• 保存注意事项: Corrosive; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3259
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%