potassium 4-methyl-2-oxo-2H-chromen-7-yl sulfate

• ChemBase ID: 102620
• Molecular Formular: C10H7KO6S
• Molecular Mass: 294.32228
• Monoisotopic Mass: 293.96004062
• SMILES: [K+].Cc1cc(=O)oc2c1ccc(OS(=O)(=O)[O-])c2
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C10H8O6S.K/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;/h2-5H,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: CSOCSPXOODWGLJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-methyl-2-oxo-2H-chromen-7-yl sulfate
• IUPAC Traditional name: potassium ion 4-methyl-2-oxochromen-7-yl sulfate; potassium 4-methyl-2-oxochromen-7-yl sulfate
• Synonyms: Potassium 4-methylumbelliferyl sulfate; 4-METHYLUMBELLIFERYL SULFATE POTASSIUM SALT; 4-Methylumbelliferyl sulfate potassium salt; 4-Methyl-7-(sulfooxy)-2H-1-benzopyran-2-one Potassium Salt; Potassium 4-Methylumbelliferone Sulfate

Database IDs

• CAS Number: 15220-11-8
• EC Number: 239-272-2
• MDL Number: MFCD00016970
• Beilstein Number: 3803203
• PubChem SID: 24897141; 162090337
• PubChem CID: 5044226

CALCULATED PROPERTIES

• Acid pKa: -2.3172371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0725217
• LogD (pH = 7.4): -1.0725232
• Log P: 1.3038756
• Molar Refractivity: 56.6816 cm^3
• Polarizability: 22.882492 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water (20mM upper limit)
• Apperance: White Solid
• Melting Point: > 280°C; 287-290°C
• Fluorescence: λex 334 nm; λem 370 nm (pH 10.4); λex 360 nm; λem 449 nm (Reaction products); λex 365 nm; λem 445 nm in 0.1 M sodium acetate pH 5.0 (sulfatase)

Safety Information

• Storage Condition: 0°C; Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Stable in unbuffered solution for several months at -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: for fluorescence
• Salt Data: K+
• Impurities: ≤1% free 4-methylumbelliferone
• Empirical Formula (Hill Notation): C10H7KO6S
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102358

Potassium Salt
Crystalline
Fluorometric substrate for the determination of sulfatase.

Sigma Aldrich - M7133

Packaging
1 g in poly bottle
500 mg in glass bottle

Sigma Aldrich - 69610

Other Notes
Fluorogenic substrate for the determination of sulfatase1,2,3

Toronto Research Chemicals - M333100

Met-enkephalin analog found in opioid extracts of brain and adrenal chromaffin cells that is an artifact generated by trichloroacetic acid extraction. MUS is used as a fluorimetric substrate for arylsulphatase enzyme. Subsitution of the hydroxyl group of

REFERENCES

• Inoue, H., et al., Chem. Pharm. Bull. , 30 : 4140 (1982).
• Harinath, B., et al.: J. Neurochem., 18, 245 (1971)
• Marniemi, J., et al.: Int. J. Biochem., 4, 95 (1971)
• Bojarova, P., et al.: ChemBioChem., 9, 613 (1971)