sodium hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate

• ChemBase ID: 121404
• Molecular Formular: C7H10NNaO7P2
• Molecular Mass: 305.094092
• Monoisotopic Mass: 304.98301921
• SMILES: C(P(=O)([O-])O)(P(=O)(O)O)(Cc1cnccc1)O.[Na+]
• Canonical SMILES: OC(P(=O)(O)O)(P(=O)(O)[O-])Cc1cccnc1.[Na+]
• InChI: InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
• InChIKey: DRFDPXKCEWYIAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen [1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonate
• IUPAC Traditional name: sodium hydrogen 1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonate
• Synonyms: [1-Hydroxy-2-(3-pyridinyl)ethylidene]bisphosphonic Acid Monosodium Salt; Actonel; NE 58095; Risedronate sodium; Risedronic Acid Monosodium Salt; Sodium Risedronate; Risedronic Acid Sodium Salt; sodium hydrogen(1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl)phosphonate

Database IDs

• CAS Number: 115436-72-1
• PubChem SID: 162215757
• PubChem CID: 4194514

CALCULATED PROPERTIES

• Acid pKa: 0.6802531
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.356187
• LogD (pH = 7.4): -6.7243114
• Log P: -3.3238657
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.462719 Å^3
• Polar Surface Area: 151.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 252-262°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Salt Data: Na+

DETAILS

Toronto Research Chemicals - R521500

Risedronic Acid is a pyridinyl biphosphonate bone resorption inhibitor.

REFERENCES

• Mortensen, L., et al.: J. Clin. Endocrinol. Metab., 83, 396 (1998)
• Harris, S.T., et al.: J. Am. Med. Assoc., 282, 1344 (1998)
• Boiser, S., et al.: Cancer Res., 60, 2949 (2000)