tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate

• ChemBase编号: 806613
• 分子式: C12H25NO3
• 平均质量: 231.3318
• 单一同位素质量: 231.18344367
• SMILES: N(C(=O)OC(C)(C)C)C(C(C)(C)C)CCO
• Canonical SMILES: OCCC(C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H25NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h9,14H,7-8H2,1-6H3,(H,13,15)
• InChIKey: GWNITSXTIFUCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(1-hydroxy-4,4-dimethylpentan-3-yl)carbamate
• 别名: [1-(2-HYDROXY-ETHYL)-2,2-DIMETHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 892874-24-7

理论计算性质

• Acid pKa: 15.124903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9185673
• LogD (pH = 7.4): 1.9185673
• Log P: 1.9185673
• 摩尔折射率: 63.762 cm^3
• 极化性: 25.361443 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%