sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate

• ChemBase编号: 76823
• 分子式: C8H12NNaO5
• 平均质量: 225.17435
• 单一同位素质量: 225.06131677
• SMILES: N1(C(=O)OC(C1(O)C)(C)C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CN1C(=O)OC(C1(C)O)(C)C.[Na+]
• InChI: InChI=1S/C8H13NO5.Na/c1-7(2)8(3,13)9(4-5(10)11)6(12)14-7;/h13H,4H2,1-3H3,(H,10,11);/q;+1/p-1
• InChIKey: VSYZYNTUWLNVKX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate
• IUPAC传统名: sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate
• 别名: Sodium (4-hydroxy-2-oxo-4,5,5-trimethyl-1,3-oxazolidin-3-yl)acetate

登记号

• MDL号: MFCD09998354
• PubChem SID: 162041725
• PubChem CID: 44118637

理论计算性质

• Acid pKa: 3.6882277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8863758
• LogD (pH = 7.4): -3.3863811
• Log P: -0.076196216
• 摩尔折射率: 55.9443 cm^3
• 极化性: 17.880259 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant