chempirical

Phenylpyroracemic acid calcium salt

C18H14CaO6CAS 51828-93-4366.38 g/mol

Open in Covalent MOL file
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

Identifiers

CAS number
51828-93-4
SMILES
[O-]C(=O)C(=O)Cc1ccccc1.[O-]C(=O)C(=O)Cc1ccccc1.[Ca+2]
InChIKey
NNMACSYIOPGBTI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);

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

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

Similar compounds

Sodium phenylpyruvate114-76-180 % similar Sodium phenylpyruvate monohydrate122049-54-173 % similar 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

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

Elsewhere

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