tert-butyl N-(4-hydroxycyclohexyl)carbamate

• ChemBase编号: 163169
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: C1C(CCC(C1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)
• InChIKey: DQARDWKWPIRJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-hydroxycyclohexyl)carbamate
• IUPAC传统名: tert-butyl N-(4-hydroxycyclohexyl)carbamate
• 别名: (4-Hydroxycyclohexyl)carbamic Acid 1,1-Dimethylethyl Ester; 4-[(tert-Butoxycarbonyl)amino]cyclohexanol (Mixture of Diastereomers); Boc-trans-4-Aminocyclohexanol; tert-butyl N-(4-hydroxycyclohexyl)carbamate

登记号

• CAS号: 111300-06-2; 224309-64-2
• MDL号: MFCD03844613; MFCD06658349
• PubChem SID: 162257304
• PubChem CID: 1514287

理论计算性质

• Acid pKa: 14.947499
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2791905
• LogD (pH = 7.4): 1.2791905
• Log P: 1.2791905
• 摩尔折射率: 57.4755 cm^3
• 极化性: 22.806097 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

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 熔点: 169 - 171°C
• 疏水性(logP): 1.023

产品相关信息

• 纯度: 95%; 95+%