potassium 2-oxo-2H-chromen-7-yl sulfate

• ChemBase编号: 77955
• 分子式: C9H5KO6S
• 平均质量: 280.2957
• 单一同位素质量: 279.94439056
• SMILES: S(=O)(=O)(Oc1cc2c(cc1)ccc(=O)o2)[O-].[K+]
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C9H6O6S.K/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;/h1-5H,(H,11,12,13);/q;+1/p-1
• InChIKey: SVUZPRLQAASRKC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-oxo-2H-chromen-7-yl sulfate
• IUPAC传统名: potassium ion 2-oxochromen-7-yl sulfate; potassium 2-oxochromen-7-yl sulfate
• 别名: 7-Sulfooxy-2H-1-benzopyran-2-one Potassium Salt; Umbelliferone Sulfate Potassium Salt; 7-Hydroxy Coumarin Sulfate Potassium Salt; Potassium 2-oxo-2H-chromen-7-yl sulphate; Potassium 7-hydroxycoumarin sulphate; 2-Oxo-2H-1-benzopyran-7-yl-sulfate potassium salt; 7-Sulfooxy-2-oxo-2H-1-benzopyran potassium salt; 7-Hydroxycoumarin sulfate potassium salt

登记号

• CAS号: 1135316-80-1
• MDL号: MFCD02682887
• PubChem SID: 162104375; 24724653
• PubChem CID: 23675381

理论计算性质

• Acid pKa: -2.4316185
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3719167
• LogD (pH = 7.4): -1.3719178
• Log P: 1.004481
• 摩尔折射率: 52.3996 cm^3
• 极化性: 21.069551 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale-Yellow Solid; white to off-white
• 熔点: >250°C (dec.); 204-205 °C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: -70°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C9H5KO6S

详细说明

Sigma Aldrich - UC283

Application
Coumarin phase II metabolite.

Toronto Research Chemicals - H924890

Metabolite of 7-hydroxycoumarin (7-HC). Found in hepatocyte, microsome, S9 fraction of human, dog, monkey, rat and mouse liver.

参考文献

• Ekins, S., et al.: Drug Metab. Dispos. 24, 990 (1996)
• Bock, K., et al.: Biochem. Pharmacol. 66, 691 (1996)
• Naritomi, Y., et al.: Drug Metab. Dispos. 31, 580 (2003).