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

• ChemBase编号: 177093
• 分子式: C11H13NO2
• 平均质量: 191.22642
• 单一同位素质量: 191.09462866
• SMILES: C1(=O)O[C@H]([C@@H](N1C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1N(C)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m0/s1
• InChIKey: MNYARIILPGRTQL-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
• 别名: (4S,5S)-3,4-Dimethyl-5-phenyl-2-oxazolidinone; Pseudoephedroxane

登记号

• CAS号: 16251-47-1
• PubChem SID: 164233003
• PubChem CID: 177727

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0656452
• LogD (pH = 7.4): 2.0656452
• Log P: 2.0656452
• 摩尔折射率: 52.6155 cm^3
• 极化性: 20.701612 Å^3
• 极化表面积: 29.54 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; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 37-39°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P839400

A pseudoephedrine analog exhibiting inhibitory actions within the central nervous system.

参考文献

• Hikino, H., et al.: J. Ethnopharmacol., 13, 175 (1985)