barium(2+) ion propanedioate

• ChemBase ID: 112288
• Molecular Formular: C3H2BaO4
• Molecular Mass: 239.37258
• Monoisotopic Mass: 239.90055554
• SMILES: [Ba+2].[O-]C(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)[O-].[Ba+2]
• InChI: InChI=1S/C3H4O4.Ba/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);/q;+2/p-2
• InChIKey: NINLDBMTAAKRTR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion propanedioate
• IUPAC Traditional name: barium(2+) malonate ion
• Synonyms: BARIUM MALONATE

Database IDs

• PubChem SID: 162106745
• PubChem CID: 14743556

CALCULATED PROPERTIES

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 40.662 cm^3
• Polarizability: 7.372623 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223347

MP Biomedicals Rare Chemical collection