dibarium(2+) ion (phosphonatooxy)phosphonate

• ChemBase ID: 112289
• Molecular Formular: Ba2O7P2
• Molecular Mass: 448.597322
• Monoisotopic Mass: 449.7224196
• SMILES: [Ba+2].[Ba+2].[O-]P(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].[Ba+2].[Ba+2]
• InChI: InChI=1S/2Ba.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
• InChIKey: RCUAPGYXYWSYKO-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dibarium(2+) ion (phosphonatooxy)phosphonate
• IUPAC Traditional name: dibarium(2+) diphosphate
• Synonyms: BARIUM PHOSPHATE (PYRO)

Database IDs

• CAS Number: 13466-21-2
• PubChem SID: 162097229
• PubChem CID: 166822

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.945248
• LogD (pH = 7.4): -6.9029593
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223349

MP Biomedicals Rare Chemical collection