(4S,5S)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 75133
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: O1[C@@H](c2ccccc2)[C@H](C)NC1=O
• Canonical SMILES: C[C@@H]1NC(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9+/m0/s1
• InChIKey: PPIBJOQGAJBQDF-IONNQARKSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S,5S)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• 别名: (4S,5R)-(-)-4-Methyl-2-oxo-5-phenyl-1,3-oxazolidine; (4S,5R)-(-)-4-Methyl-5-phenyl-1,3-oxazolidin-2-one; (4S,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone; (4S-trans)-4-Methyl-5-phenyl-2-oxazolidinone; (4S,5S)-4-Methyl-5-phenyl-2-oxazolidinone

登记号

• CAS号: 16251-45-9; 17097-67-5
• MDL号: MFCD00066226
• PubChem SID: 162040051
• PubChem CID: 11095183

理论计算性质

• Acid pKa: 12.913281
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8419691
• LogD (pH = 7.4): 1.8419679
• Log P: 1.8419691
• 摩尔折射率: 47.7188 cm^3
• 极化性: 18.862381 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 1
• 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: White Solid
• 熔点: 121-123°C

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - M320625

Intermediate in the preparation of pseudonorephedrine oxazolidinone derivatives

参考文献

• Kano, S., et al.: Chem. Pharm. Bull., 37, 2867 (1989)