sodium 2-hydroxy-5-(2-hydroxyethyl)phenyl sulfate

• ChemBase编号: 171425
• 分子式: C8H9NaO6S
• 平均质量: 256.20823
• 单一同位素质量: 256.00175329
• SMILES: c1c(c(cc(c1)CCO)OS(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: OCCc1ccc(c(c1)OS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C8H10O6S.Na/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13;/h1-2,5,9-10H,3-4H2,(H,11,12,13);/q;+1/p-1
• InChIKey: NWLNTWKHLLVJBQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-hydroxy-5-(2-hydroxyethyl)phenyl sulfate
• IUPAC传统名: sodium 2-hydroxy-5-(2-hydroxyethyl)phenyl sulfate
• 别名: 4-(2-Hydroxyethyl)-1,2-benzenediol 2-(Hydrogen Sulfate) Sodium; Hydroxy Tyrosol 3-Sulfate Sodium Salt

登记号

• PubChem SID: 164227335
• PubChem CID: 71749403

理论计算性质

• Acid pKa: -2.1867542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3142887
• LogD (pH = 7.4): -1.3147109
• Log P: -0.9109788
• 摩尔折射率: 50.4608 cm^3
• 极化性: 20.54415 Å^3
• 极化表面积: 106.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Grey Solid
• 熔点: 141-143°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H977010

Hydroxy Tyrosol 3-Sulphate is a metabolite of Hydroxy Tyrosol (H977000).

参考文献

• Owen, R., et al.: Eur. J. Cancer., 36, 1235 (2000)
• Bakalbassis, E., et al.: Lipids, 36, 181 (2000)
• Nenadis, N., et al.: J. Agric. Food Chem., 51, 1874 (2000)