tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate

• ChemBase编号: 162594
• 分子式: C14H21NO5
• 平均质量: 283.32024
• 单一同位素质量: 283.14197278
• SMILES: c1(ccc(cc1OCCNC(=O)OC(C)(C)C)O)OC
• Canonical SMILES: COc1ccc(cc1OCCNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C14H21NO5/c1-14(2,3)20-13(17)15-7-8-19-12-9-10(16)5-6-11(12)18-4/h5-6,9,16H,7-8H2,1-4H3,(H,15,17)
• InChIKey: SXJBKMFXDGMUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(5-hydroxy-2-methoxyphenoxy)ethyl]carbamate
• 别名: [2-(5-Hydroxy-2-methoxyphenoxy)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-t-Boc-2-(5-hydroxy-2-methoxyphenoxy)-ethylamine

登记号

• CAS号: 887353-57-3
• PubChem SID: 162256729
• PubChem CID: 3326907

理论计算性质

• Acid pKa: 9.928062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0494354
• LogD (pH = 7.4): 2.0481734
• Log P: 2.0494516
• 摩尔折射率: 73.7881 cm^3
• 极化性: 28.96658 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Orange Solid
• 熔点: 73-75°C