dimagnesium(2+) ion trihydrate (phosphonatooxy)phosphonate

• ChemBase ID: 110231
• Molecular Formular: H6Mg2O10P2
• Molecular Mass: 276.599162
• Monoisotopic Mass: 275.91370305
• SMILES: O.O.O.[Mg+2].[Mg+2].[O-]P(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].O.O.O.[Mg+2].[Mg+2]
• InChI: InChI=1S/2Mg.H4O7P2.3H2O/c;;1-8(2,3)7-9(4,5)6;;;/h;;(H2,1,2,3)(H2,4,5,6);3*1H2/q2*+2;;;;/p-4
• InChIKey: XWHWRJHBMHTBFR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dimagnesium(2+) ion trihydrate (phosphonatooxy)phosphonate
• IUPAC Traditional name: dimagnesium(2+) trihydrate diphosphate
• Synonyms: MAGNESIUM PYROPHOSPHATE

Database IDs

• CAS Number: 13446-24-7
• PubChem SID: 162096427
• PubChem CID: 25021864

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