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

• ChemBase ID: 77955
• Molecular Formular: C9H5KO6S
• Molecular Mass: 280.2957
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-oxo-2H-chromen-7-yl sulfate
• IUPAC Traditional name: potassium ion 2-oxochromen-7-yl sulfate; potassium 2-oxochromen-7-yl sulfate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -2.4316185
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3719167
• LogD (pH = 7.4): -1.3719178
• Log P: 1.004481
• Molar Refractivity: 52.3996 cm^3
• Polarizability: 21.069551 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale-Yellow Solid; white to off-white
• Melting Point: >250°C (dec.); 204-205 °C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -70°C

Product Information

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

DETAILS

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.

REFERENCES

• 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).