tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate

• ChemBase编号: 287968
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: CC1(CN)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: NCC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14/h5-9,13H2,1-4H3
• InChIKey: VMTNDQIIDCSDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate
• 别名: 1-Boc-4-(Aminomethyl)-4-methylpiperidine; tert-Butyl 4-(aMinoMethyl)-4-Methylpiperidine-1-carboxylate

登记号

• CAS号: 236406-22-7
• PubChem SID: 180673499
• PubChem CID: 23282898

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8581299
• LogD (pH = 7.4): -1.0119121
• Log P: 1.1400939
• 摩尔折射率: 64.2864 cm^3
• 极化性: 25.531202 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

产品相关信息

• 纯度: 95+%; 97%