{1-hydroxy-2-[(1,3-15N2)-1H-imidazol-1-yl]-1-phosphono(1,2-13C2)ethyl}phosphonic acid

• ChemBase ID: 179656
• Molecular Formular: C5H10N2O7P2
• Molecular Mass: 276.06174947
• Monoisotopic Mass: 275.99710339
• SMILES: [13C](P(=O)(O)O)(P(=O)(O)O)([13CH2][15n]1c[15n]cc1)O
• Canonical SMILES: OP(=O)([13C](P(=O)(O)O)([13CH2][15n]1c[15n]cc1)O)O
• InChI: InChI=1S/C5H10N2O7P2/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)/i3+1,5+1,6+1,7+1
• InChIKey: XRASPMIURGNCCH-LAWBUZBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-2-[(1,3-^1^5N₂)-1H-imidazol-1-yl]-1-phosphono(1,2-^1^3C₂)ethyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-2-[(1,3-^1^5N₂)imidazol-1-yl]-1-phosphono(1,2-^1^3C₂)ethylphosphonic acid
• Synonyms: 1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene]-bisphosphonic Acid -15N2,13C2; 2-(Imidazol-1-yl)-1-hydroxyethane-1,1-diphosphonic Acid-15N2,13C; CGP-4244-15N2,13C6; Zoledronic Acid-15N2,13C2

Database IDs

• PubChem SID: 164235566
• PubChem CID: 45040702

CALCULATED PROPERTIES

• Acid pKa: 0.657037
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.7388387
• LogD (pH = 7.4): -7.3929925
• Log P: -3.8511086
• Molar Refractivity: 52.1577 cm^3
• Polarizability: 20.476063 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 217-219°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - Z623502

Labelled Zoledronic Acid, 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)