disodium hydrogen (3-amino-1-hydrogen phosphonato-1-hydroxypropyl)phosphonate

• ChemBase ID: 72620
• Molecular Formular: C3H9NNa2O7P2
• Molecular Mass: 279.033122
• Monoisotopic Mass: 278.96496346
• SMILES: C(O)(P(=O)([O-])O)(CCN)P(=O)([O-])O.[Na+].[Na+]
• Canonical SMILES: NCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2
• InChIKey: CEYUIFJWVHOCPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrogen (3-amino-1-hydrogen phosphonato-1-hydroxypropyl)phosphonate
• IUPAC Traditional name: disodium hydrogen 3-amino-1-hydrogen phosphonato-1-hydroxypropylphosphonate
• Synonyms: Aredia; Pamidronate Disodium; (3-Amino-1-hydroxypropylidene)bisphosphonic Acid Disodium; Pamidronate Disodium; GCP-23339A; Aminomux; Pamidronic Acid Sodium Salt Hydrate

Database IDs

• CAS Number: 57248-88-1
• PubChem SID: 162037545
• PubChem CID: 73351

CALCULATED PROPERTIES

• Acid pKa: 0.6686214
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.578678
• LogD (pH = 7.4): -6.911782
• Log P: -4.536483
• Molar Refractivity: 40.3754 cm^3
• Polarizability: 17.1839 Å^3
• Polar Surface Area: 166.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 254-262°C (dec.)

Safety Information

• Storage Condition: -20°C; Hygroscopic, -20°C Freezer, Under inert atmosphere

Product Information

• Salt Data: Sodium Salt

DETAILS

Selleck Chemicals - S1311

Research Area: Endocrinology
Biological Activity:
Pamidronate disodium is a nitrogen containing bisphosphonate, used to prevent osteoporosis. It is used to prevent bone loss, and treat osteoporosis. [1]

Toronto Research Chemicals - P172500

A bisphosphonate antiresorptive agent; bone resorption inhibitor.

REFERENCES

• http://en.wikipedia.org/wiki/Pamidronate
• Coukell, A.J., et al.: Drugs Aging, 12, 149 (1998)
• McTavish, D., et al.: Drugs, 41, 289 (1998)
• Sissons, C.H., et al.: Oral Microbiol. Immunol., 15, 317 (1998)
• Chen, J.X., et al.: J. Cell Physiol., 186, 116 (1998)