Sodium phenylpyruvate monohydrate

C₉H₉NaO₄CAS 122049-54-1204.16 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₉H₉NaO₄
Molar mass: 204.16 g/mol
Exact mass: 204.0399 Da
logP: -4.27Crippen estimate
Polar surface area: 88.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Identifiers

CAS number

122049-54-1

SMILES

C1=CC=C(C=C1)CC(=O)C(=O)[O-].O.[Na+]

InChIKey

ABWVLWHPVBHFLQ-UHFFFAOYSA-M

InChI

InChI=1S/C9H8O3.Na.H2O/c10-8(9(11)12)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,11,12);;1H2/q;+1;/p-1

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Names and synonyms

1 names

Phenylpyruvic acid sodium salt monohydrate

Work with Sodium phenylpyruvate monohydrate

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

Sodium phenylpyruvate114-76-190 % similar Phenylpyroracemic acid calcium salt51828-93-473 % similar Sodium phenylacetate114-70-556 % similar Potassium phenylacetate13005-36-244 % similar Sodium phenylbutyrate1716-12-744 % similar Sodium 2-oxobutyrate2013-26-542 % similar Dibenzyl ketone102-04-541 % similar Disodium α-ketoglutarate305-72-639 % similar

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

Elsewhere

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