chempirical

2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, sodium salt (1:2)

C10H7Na2O6PCAS 22919-26-2300.11 g/mol

Open in Covalent MOL file
OOOPO−O−ONa+Na+
Phosphate

Properties

Molecular formula
C10H7Na2O6P
Molar mass
300.11 g/mol
Exact mass
299.9776 Da
logP
0.81Crippen estimate
Polar surface area
97.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
22919-26-2
SMILES
Cc1cc(=O)oc2cc(OP([O-])([O-])=O)ccc12.[Na+].[Na+]
InChIKey
WKBGUNKXNNJMLX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9O6P.2Na/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;;/h2-5H,1H3,(H2,12,13,14);;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Coumarin, 7-hydroxy-4-methyl-, dihydrogen phosphate disodium salt
  • 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, disodium salt

Work with 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, sodium salt (1:2)

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methylumbelliferyl phosphate3368-04-565 % similar 7-Methoxy-4-methylcoumarin2555-28-459 % similar O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate299-45-658 % similar 7-Ethoxy-4-methylcoumarin87-05-855 % similar 4-Methylumbelliferyl acetate2747-05-953 % similar Potassium 4-methylumbelliferone sulfate15220-11-852 % similar 7-[(Sulfomethyl)amino]-4-methylcoumarin sodium salt29197-94-249 % similar 7-Amino-4-methylcoumarin26093-31-248 % similar

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

Elsewhere

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