sodium 2-oxo-3-phenylpropanoate hydrate

• ChemBase ID: 287439
• Molecular Formular: C9H9NaO4
• Molecular Mass: 204.15513
• Monoisotopic Mass: 204.03985305
• SMILES: O=C([O-])C(=O)Cc1ccccc1.O.[Na+]
• Canonical SMILES: O=C(C(=O)[O-])Cc1ccccc1.O.[Na+]
• InChI: InChI=1S/C9H8O3.Na.H2O/c10-8(9(11)12)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,11,12);;1H2/q;+1;/p-1
• InChIKey: ABWVLWHPVBHFLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-3-phenylpropanoate hydrate
• IUPAC Traditional name: sodium hydrate β-phenylpyruvate
• Synonyms: Sodium 2-oxo-3-phenylpropanoate hydrate; Phenylpyruvic acid sodium salt monohydrate; Sodium phenylpyruvate monohydrate; 苯基丙酮酸钠单水合物

Database IDs

• CAS Number: 122049-54-1
• EC Number: 204-053-2
• MDL Number: MFCD00149109
• Beilstein Number: 4770978
• PubChem SID: 180672970
• PubChem CID: 23666336

CALCULATED PROPERTIES

• Acid pKa: 3.3328593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25144005
• LogD (pH = 7.4): -1.5187234
• Log P: 1.9002137
• Molar Refractivity: 53.5487 cm^3
• Polarizability: 16.343424 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%