tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate

• ChemBase编号: 803909
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)O)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)O
• InChI: InChI=1S/C12H17NO3/c1-8-7-9(14)5-6-10(8)13-11(15)16-12(2,3)4/h5-7,14H,1-4H3,(H,13,15)
• InChIKey: FBUBSOYGNIHPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate
• IUPAC传统名: tert-butyl N-(4-hydroxy-2-methylphenyl)carbamate
• 别名: (4-HYDROXY-2-METHYLPHENYL)CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 201741-17-5

理论计算性质

• Acid pKa: 9.4065895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0940094
• LogD (pH = 7.4): 3.0898316
• Log P: 3.094063
• 摩尔折射率: 63.3723 cm^3
• 极化性: 23.798819 Å^3
• 极化表面积: 58.56 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: 98%