(4S)-4-hydroxypyrrolidin-2-one

• ChemBase编号: 68902
• 分子式: C4H7NO2
• 平均质量: 101.10388
• 单一同位素质量: 101.04767847
• SMILES: N1C(=O)C[C@@H](C1)O
• Canonical SMILES: O[C@H]1CC(=O)NC1
• InChI: InChI=1S/C4H7NO2/c6-3-1-4(7)5-2-3/h3,6H,1-2H2,(H,5,7)/t3-/m0/s1
• InChIKey: IOGISYQVOGVIEU-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxypyrrolidin-2-one
• IUPAC传统名: (4S)-4-hydroxypyrrolidin-2-one
• 别名: (S)-β-羟基-γ-丁内酰胺; (S)-(-)-4-羟基-2-吡咯烷酮; (S)-(-)-β-羟基-γ-丁内酰胺; (S)-4-羟基-2-吡咯酮; (S)-β-Hydroxy-γ-butyrolactam; (S)-(-)-4-Hydroxy-2-pyrrolidinone; (4S)-(-)-4-Hydroxy-2-oxopyrrolidine; (4S)-(-)-beta-Hydroxy-gamma-butyrolactam; (4S)-(-)-4-Hydroxypyrrolidin-2-one; (S)-4-Hydroxy-2-pyrrolidinone; (4S)-4-Hydroxy-2-pyrrolidinone; (S)-(-)-4-Hydroxy-2-pyrrolidinone; (S)-4-Hydroxy-2-pyrrolidone; (S)-(-)-4-Hydroxy-2-pyrrolidinone; (S)-4-Hydroxypyrrolidine-2-one; (S)-(-)-β-Hydroxy-γ-butyrolactam; (S)-4-Hydroxy-2-pyrrolidone

登记号

• CAS号: 68108-18-9
• MDL号: MFCD00273370
• Beilstein号: 1524192
• PubChem SID: 162034632; 24871604; 24887015
• PubChem CID: 155084

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

• 熔点: 156-159 °C(lit.); 156-159°C; 156-160 °C
• 比旋光度: [α]20/D -41±3°, c = 1% in ethanol; [α]23/D -43°, c = 1 in ethanol

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-41
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (sum of enantiomers, GC); 95+%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C4H7NO2

详细说明

Sigma Aldrich - 479179

包装
1, 5 g in glass bottle

Toronto Research Chemicals - H953075

The (S)-enantiomer intermediate in the preparation of Oxiracetam

参考文献

• Kondepudi, D., et al.: Science, 250 975 (1990), Di Silvestro, G., et al.: J. Pharm. Sci., 82, 758 (1993),