disodium 2-oxopropanedioate

• ChemBase ID: 110203
• Molecular Formular: C3Na2O5
• Molecular Mass: 162.00864
• Monoisotopic Mass: 161.95411166
• SMILES: [Na+].[Na+].[O-]C(=O)C(=O)C(=O)[O-]
• Canonical SMILES: O=C(C(=O)[O-])C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C3H2O5.2Na/c4-1(2(5)6)3(7)8;;/h(H,5,6)(H,7,8);;/q;2*+1/p-2
• InChIKey: OJGLOFBKLCHJFP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-oxopropanedioate
• IUPAC Traditional name: dipotassium oxomalonate
• Synonyms: KETOMALONIC ACID, Na SALT

Database IDs

• CAS Number: 7346-13-6
• EC Number: 230-867-2
• PubChem SID: 162095754
• PubChem CID: 81802

CALCULATED PROPERTIES

• Acid pKa: 1.5608712
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.0868196
• LogD (pH = 7.4): -7.00346
• Log P: 0.025468098
• Molar Refractivity: 41.4588 cm^3
• Polarizability: 7.6208377 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214102

MP Biomedicals Rare Chemical collection