Home > Compound List > Compound details
1135316-80-1 molecular structure
click picture or here to close

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

ChemBase ID: 77955
Molecular Formular: C9H5KO6S
Molecular Mass: 280.2957
Monoisotopic Mass: 279.94439056
SMILES and InChIs

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

Cite this record

CBID:77955 http://www.chembase.cn/molecule-77955.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1135316-80-1
MDL Number
MFCD02682887
PubChem SID
162104375
24724653
PubChem CID
23675381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23675381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.4316185  H Acceptors
H Donor LogD (pH = 5.5) -1.3719167 
LogD (pH = 7.4) -1.3719178  Log P 1.004481 
Molar Refractivity 52.3996 cm3 Polarizability 21.069551 Å3
Polar Surface Area 92.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Pale-Yellow Solid expand Show data source
white to off-white expand Show data source
Melting Point
>250°C (dec.) expand Show data source
204-205 °C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
-70°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H5KO6S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - UC283 external link
Application
Coumarin phase II metabolite.
Toronto Research Chemicals - H924890 external link
Metabolite of 7-hydroxycoumarin (7-HC). Found in hepatocyte, microsome, S9 fraction of human, dog, monkey, rat and mouse liver.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle