3-hydroxy-2-(2H3)methyl-2-propylpropyl N-(propan-2-yl)carbamate

• ChemBase编号: 171932
• 分子式: C11H23NO3
• 平均质量: 217.30522
• 单一同位素质量: 217.1677936
• SMILES: C(CC(COC(=O)NC(C)C)(CO)C)C
• Canonical SMILES: CCCC(COC(=O)NC(C)C)(CO)C
• InChI: InChI=1S/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)
• InChIKey: CYKYMRWEPMUFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-(^2H₃)methyl-2-propylpropyl N-(propan-2-yl)carbamate
• IUPAC传统名: 3-hydroxy-2-(^2H₃)methyl-2-propylpropyl N-isopropylcarbamate
• 别名: N-Isopropyl-2-methyl-2-propyl-3-hydroxypropyl Carbamate

登记号

• CAS号: 25462-17-3
• PubChem SID: 164227842
• PubChem CID: 57369340

理论计算性质

• Acid pKa: 14.963521
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.816732
• LogD (pH = 7.4): 1.816732
• Log P: 1.816732
• 摩尔折射率: 59.2726 cm^3
• 极化性: 23.525078 Å^3
• 极化表面积: 58.56 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; Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - I872625

An intermediate in the synthesis of Carisoprodol.