chempirical

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

Identifiers

CAS number
114-76-1
SMILES
[O-]C(=O)C(=O)Cc1ccccc1.[Na+]
InChIKey
UZVNBCKXIIHMIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);

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

Similar compounds

Sodium phenylpyruvate monohydrate122049-54-190 % similar Phenylpyroracemic acid calcium salt51828-93-480 % similar Sodium phenylacetate114-70-561 % similar Potassium phenylacetate13005-36-248 % similar Sodium phenylbutyrate1716-12-747 % similar Sodium 2-oxobutyrate2013-26-545 % similar Dibenzyl ketone102-04-545 % similar Disodium α-ketoglutarate305-72-643 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook