disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-2-(1H-imidazol-1-yl)ethyl]phosphonate

• ChemBase ID: 179655
• Molecular Formular: C5H8N2Na2O7P2
• Molecular Mass: 316.053282
• Monoisotopic Mass: 315.96021243
• SMILES: C(P(=O)(O)[O-])(P(=O)(O)[O-])(O)Cn1ccnc1.[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(C(P(=O)(O)[O-])(Cn1cncc1)O)O.[Na+].[Na+]
• InChI: InChI=1S/C5H10N2O7P2.2Na/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
• InChIKey: OPQQEYHAVUNQNA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-2-(1H-imidazol-1-yl)ethyl]phosphonate
• IUPAC Traditional name: disodium hydrogen 1-hydrogen phosphonato-1-hydroxy-2-(imidazol-1-yl)ethylphosphonate
• Synonyms: Zoledronate Disodium, CGP-42446A; Zoledronic Acid, Disodium Salt, Tetrahydrate

Database IDs

• CAS Number: 165800-07-7
• PubChem SID: 164235565
• PubChem CID: 6099949

CALCULATED PROPERTIES

• Acid pKa: 0.657037
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -6.738777
• LogD (pH = 7.4): -7.38905
• Log P: -3.8511086
• Molar Refractivity: 49.9143 cm^3
• Polarizability: 20.236345 Å^3
• Polar Surface Area: 158.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >265°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - Z623500

A biphosphonate bone resorption inhibitor.

REFERENCES

• Green, J.R., et al.: J. Bone Min. Res., 9, 745 (1994)
• Risser, F., et al.: J. Pharm. Biomed. Anal., 15, 1877 (1994)
• Body, J.J., Cancer, 80, 1699 (1994)