1-tert-butyl 4-methyl piperidine-1,4-dicarboxylate

• ChemBase编号: 34940
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4/h9H,5-8H2,1-4H3
• InChIKey: PTZNCCIULVXFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 4-methyl piperidine-1,4-dicarboxylate
• IUPAC传统名: 1-tert-butyl 4-methyl piperidine-1,4-dicarboxylate
• 别名: 1-(tert-Butyl) 4-methyl tetrahydro-1,4(2H)-pyridinedicarboxylate; 1-tert-Butyl 4-methyl piperidine-1,4-dicarboxylate; 1-N-Boc-4-piperidinecarboxylic acid methyl ester; 1-(tert-Butyl) 4-methyl piperidine-1,4-dicarboxylate; Methyl piperidine-4-carboxylate, N-BOC protected; N-BOC-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

登记号

• CAS号: 12443-68-1; 124443-68-1
• MDL号: MFCD02183584
• PubChem SID: 160998247
• PubChem CID: 392870

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3093193
• LogD (pH = 7.4): 1.3093193
• Log P: 1.3093193
• 摩尔折射率: 62.8395 cm^3
• 极化性: 24.824814 Å^3
• 极化表面积: 55.84 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: Oil

安全信息

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

产品相关信息

• 纯度: >95%; 95+%; 98%