benzyl 4-formylpiperidine-1-carboxylate

• ChemBase编号: 67300
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(CCC(CC1)C=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
• InChIKey: ZJQMLJFHCKTCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-formylpiperidine-1-carboxylate
• IUPAC传统名: benzyl 4-formylpiperidine-1-carboxylate
• 别名: Benzyl 4-formyltetrahydro-1(2H)-pyridinecarboxylate; Piperidine-4-carboxaldehyde, N-CBZ protected; benzyl 4-formyltetrahydro-1(2H)-pyridinecarboxylate; 4-Formyl-piperidine-1-carboxylic acid benzyl ester; N-Cbz-piperidine-4-carbaldehyde

登记号

• CAS号: 138163-08-3
• MDL号: MFCD01317806
• PubChem SID: 162033036
• PubChem CID: 2776272

理论计算性质

• Acid pKa: 16.896156
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6753224
• LogD (pH = 7.4): 1.6753224
• Log P: 1.6753224
• 摩尔折射率: 67.952 cm^3
• 极化性: 26.307358 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 90%; 95+%; 98%