potassium 2-oxo(4a,5,6,7,8,8a-13C6)-2H-chromen-7-yl sulfate

• ChemBase ID: 170126
• Molecular Formular: C9H5KO6S
• Molecular Mass: 286.25162903
• Monoisotopic Mass: 285.96451959
• SMILES: [13cH]1[13c]2[13c]([13cH][13cH][13c]1OS(=O)(=O)[O-])ccc(=O)o2.[K+]
• Canonical SMILES: O=c1cc[13c]2[13c](o1)[13cH][13c]([13cH][13cH]2)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/i1+1,3+1,5+1,6+1,7+1,8+1
• InChIKey: SVUZPRLQAASRKC-CVLAVSJCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-oxo(4a,5,6,7,8,8a-^1^3C₆)-2H-chromen-7-yl sulfate
• IUPAC Traditional name: potassium 2-oxo(4a,5,6,7,8,8a-^1^3C₆)chromen-7-yl sulfate
• Synonyms: 7-Sulfooxy-2H-1-benzopyran-2-one-13C6 Potassium Salt; Umbelliferone-13C6 Sulfate Potassium Salt; 7-Hydroxy Coumarin-13C6 Sulfate Potassium Salt

Database IDs

• PubChem SID: 164226036
• PubChem CID: 46781774

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

DETAILS

Toronto Research Chemicals - H924892

Labelled 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).