{1-hydroxy-1-phosphono-2-[(2H4)pyridin-3-yl]ethyl}phosphonic acid

• ChemBase ID: 177477
• Molecular Formular: C7H11NO7P2
• Molecular Mass: 283.112262
• Monoisotopic Mass: 283.00107496
• SMILES: c1ccc(cn1)CC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
• InChI: InChI=1S/C7H11NO7P2/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)
• InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-1-phosphono-2-[(^2H₄)pyridin-3-yl]ethyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-phosphono-2-[(^2H₄)pyridin-3-yl]ethylphosphonic acid
• Synonyms: [1-Hydroxy-2-(3-pyridinyl)ethylidene]bis phosphonic Acid-d4; Actonel-d4; NE 58095-d4; Risedronic Acid-d4 (Major)

Database IDs

• PubChem SID: 164233387
• PubChem CID: 45359099

CALCULATED PROPERTIES

• Acid pKa: 0.6802531
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.3562384
• LogD (pH = 7.4): -6.7276864
• Log P: -3.3238657
• Molar Refractivity: 57.1247 cm^3
• Polarizability: 22.602901 Å^3
• Polar Surface Area: 148.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 190°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R521502

Labelled Risedronic Acid, a pyridinyl biphosphonate bone resorption inhibitor. This compound may contain up to 50% of the d5 species.

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)