disodium methane hydrate hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate

• ChemBase ID: 164862
• Molecular Formular: C2H8Cl2Na2O7P2
• Molecular Mass: 322.913782
• Monoisotopic Mass: 321.89176978
• SMILES: C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.C.O.[Na+].[Na+]
• Canonical SMILES: ClC(P(=O)(O)[O-])(P(=O)(O)[O-])Cl.C.O.[Na+].[Na+]
• InChI: InChI=1S/CH4Cl2O6P2.CH4.2Na.H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;/h(H2,4,5,6)(H2,7,8,9);1H4;;;1H2/q;;2*+1;/p-2
• InChIKey: CFJNLCYGSXCLIF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium methane hydrate hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate
• IUPAC Traditional name: disodium methane hydrate clondronate(2-)
• Synonyms: (Dichloromethylene)bisphosphonic Acid Disodium Salt Tetrahydrate; Clodronate Disodium; Bonefos; Clasteon; Clastoban; Difosfonal; Loron; Clodronic Acid, Disodium Salt, Hydrate

Database IDs

• CAS Number: 22560-50-5
• PubChem SID: 162258996
• PubChem CID: 71314922

CALCULATED PROPERTIES

• Acid pKa: 0.6193091
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6775103
• LogD (pH = 7.4): -5.0347495
• Log P: -0.06669456
• Molar Refractivity: 35.9702 cm^3
• Polarizability: 15.417845 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >330°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C586875

A bisphosphonate antiresorptive agent; bone resorption inhibitor.

REFERENCES

• Plosker, G.L., et al.: Drugs, 47, 945 (1994)
• Diel, I.J., et al.: N. Engl. J. Med., 339, 357 (1998)