chempirical

O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate

C14H17O5PSCAS 299-45-6328.32 g/mol

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Properties

Molecular formula
C14H17O5PS
Molar mass
328.32 g/mol
Exact mass
328.0534 Da
Melting point
38 °C
Boiling point
210 °C
logP
3.78Crippen estimate
Polar surface area
57.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Identifiers

CAS number
299-45-6
SMILES
CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey
KNIUHBNRWZGIQQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H17O5PS/c1-4-16-20(21,17-5-2)19-11-6-7-12-10(3)8-14(15)18-13(12)9-11/h6-9H,4-5H2,1-3H3

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Names and synonyms

14 names · show all
  • Diethyl (4-methylumbelliferyl) thionophosphate
  • 7-Hydroxy-4-methylcoumarin diethoxythiophosphoric acid ester
  • 4-Methyl-7-hydroxycoumarin diethoxythiophosphate
  • 4-Methylumbelliferone O,O-diethyl thiophosphate
  • Potasan
  • Potasan-G-liquid
  • Phosphorothioic acid, O,O-diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) ester
  • Coumarin, 7-hydroxy-4-methyl-, O-ester with O,O-diethyl phosphorothioate
  • Umbelliferone, 4-methyl-, O,O-diethyl phosphorothioate
  • E 838
  • O,O-Diethyl O-(2-keto-4-methyl-7-α′,β′-benzo-α′-pyranyl) thiophosphate
  • O,O-Diethyl O-(4-methyl-7-coumarinyl) phosphorothioate
  • Diethyl methylcoumarinyl thiophosphate
  • O,O-Diethyl O-(4-methylumbelliferone) phosphorothioate

Work with O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Ethoxy-4-methylcoumarin87-05-866 % similar Coumaphos56-72-461 % similar 4-Methylumbelliferyl phosphate3368-04-559 % similar 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, sodium salt (1:2)22919-26-258 % similar 7-Methoxy-4-methylcoumarin2555-28-456 % similar 4-Methylumbelliferyl acetate2747-05-951 % similar 4-Methylumbelliferyl heptanoate18319-92-151 % similar Potassium 4-methylumbelliferone sulfate15220-11-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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