Phenylpyroracemic acid calcium salt

C18H14CaO6CAS 51828-93-4366.38 g/mol

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O−OOO−OOCa2+
Carboxylic acidKetone

Properties

Molecular formula
C18H14CaO6
Molar mass
366.38 g/mol
Exact mass
366.0416 Da
logP
0.50Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
51828-93-4
SMILES
[O-]C(=O)C(=O)Cc1ccccc1.[O-]C(=O)C(=O)Cc1ccccc1.[Ca+2]
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.

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Names and synonyms

4 names
  • Benzenepropanoic acid, α-oxo-, calcium salt
  • Benzenepropanoic acid, α-oxo-, calcium salt (2:1)
  • Keto-Phenylalanine calcium
  • α-Keto-Phenylalanine calcium

Work with Phenylpyroracemic acid calcium salt

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.

Phenylpyruvic acid156-06-9Free acid Sodium phenylpyruvate114-76-1Salt Sodium phenylpyruvate monohydrate122049-54-1Salt

Similar compounds

Potassium phenylacetate13005-36-248 % similar Sodium phenylacetate114-70-547 % similar 2-Phenylacetophenone451-40-145 % similar Dibenzyl ketone102-04-545 % similar Calcium 2-oxoglutarate71686-01-643 % similar Calcium α-ketoisocaproate51828-95-642 % similar Phenylacetone103-79-741 % similar Phenylacetyl chloride103-80-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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