Calcium phenylpyruvateProduct ingredient for Phenylpyruvic acid
- Name
- Calcium phenylpyruvate
- Drug Entry
- Phenylpyruvic acid
- Accession Number
- DBSALT003024
- Structure
Structure for Calcium phenylpyruvate (DBSALT003024)
- Synonyms
- alpha-ketophenylalanine calcium / Calcium 2-oxo-3-phenylpropionate / Calcium-2-oxo-3-phenylpropionic acid / Phenylpyroracemic acid calcium salt / Phenylpyruvic acid calcium salt
- UNII
- 7V9Q5UU79A
- CAS Number
- 51828-93-4
- Weight
- Average: 366.382
Monoisotopic: 366.0416291 - Chemical Formula
- C18H14CaO6
- InChI Key
- BKMMOJVSLBZNTK-UHFFFAOYSA-L
- InChI
- InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2
- IUPAC Name
- calcium bis(2-oxo-3-phenylpropanoate)
- SMILES
- [Ca++].[O-]C(=O)C(=O)CC1=CC=CC=C1.[O-]C(=O)C(=O)CC1=CC=CC=C1
- External Links
- ChemSpider
- 3833849
- Predicted Properties
Property Value Source Water Solubility 0.00148 mg/mL ALOGPS logP 3.12 ALOGPS logP 1.9 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.33 Chemaxon pKa (Strongest Basic) -9.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 57.2 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 53.55 m3·mol-1 Chemaxon Polarizability 15.36 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon