Sodium phenylpyruvate

C9H7NaO3CAS 114-76-1186.14 g/mol

Open in Covalent MOL file
O−OONa+
Carboxylic acidKetone

Properties

Molecular formula
C9H7NaO3
Molar mass
186.14 g/mol
Exact mass
186.0293 Da
logP
0.50Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
114-76-1
SMILES
[O-]C(=O)C(=O)Cc1ccccc1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

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

Names and synonyms

9 names
  • Benzenepropanoic acid, α-oxo-, sodium salt (1:1)
  • Pyruvic acid, phenyl-, sodium salt
  • Benzenepropanoic acid, α-oxo-, sodium salt
  • Phenylpyruvic acid sodium salt
  • Phenylpyroracemic acid sodium salt
  • β-Phenylpyruvic acid sodium salt
  • Sodium β-phenylpyruvate
  • Sodium 3-phenyl-2-oxopropionate
  • Sodium 2-oxo-3-phenylpropanoate

Work with Sodium phenylpyruvate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium phenylpyruvate monohydrate122049-54-1Hydrate Phenylpyruvic acid156-06-9Free acid Phenylpyroracemic acid calcium salt51828-93-4Salt

Similar compounds

Sodium phenylacetate114-70-561 % similar Potassium phenylacetate13005-36-248 % similar Sodium phenylbutyrate1716-12-747 % similar Sodium 2-oxobutyrate2013-26-545 % similar 2-Phenylacetophenone451-40-145 % similar Dibenzyl ketone102-04-545 % similar Disodium α-ketoglutarate305-72-643 % similar Sodium α-ketoisocaproate4502-00-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook