4-hydroxypyrrolidin-2-one

• ChemBase编号: 171246
• 分子式: C4H7NO2
• 平均质量: 101.10388
• 单一同位素质量: 101.04767847
• SMILES: C1(CC(=O)NC1)O
• Canonical SMILES: OC1CC(=O)NC1
• InChI: InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)
• InChIKey: IOGISYQVOGVIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxypyrrolidin-2-one
• IUPAC传统名: 4-hydroxypyrrolidin-2-one
• 别名: (+/-)-4-Hydroxypyrrolidone; 4-Hydroxy-2-pyrrolidinone; DL-2-Oxo-4-hydroxy-pyrrolidine; β-Hydroxy-γ-aminobutyrolactam; γ-Amino-β-hydroxybutyric Lactam; rac 4-Hydroxy-2-pyrrolidinone; 4-Hydroxy-2-pyrrolidone; 4-hydroxypyrrolidin-2-one

登记号

• CAS号: 25747-41-5
• MDL号: MFCD01687254
• PubChem SID: 164227156
• PubChem CID: 152807

理论计算性质

• Acid pKa: 14.054872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.4986055
• LogD (pH = 7.4): -1.4986055
• Log P: -1.4986055
• 摩尔折射率: 23.4654 cm^3
• 极化性: 9.2818985 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 120-122°C
• 疏水性(logP): -1.128

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - H953080

An intermediate in the preparation of Oxiracetam (O846905).

参考文献

• Kondepudi, D., et al.: Science, 250 975 (1990)
• Di Silvestro, G., et al.: J. Pharm. Sci., 82, 758 (1990)