sodium hydrogen {1-hydroxy-3-[(2H3)methyl(pentyl)amino]-1-phosphonopropyl}phosphonate

• ChemBase ID: 171486
• Molecular Formular: C9H22NNaO7P2
• Molecular Mass: 341.210772
• Monoisotopic Mass: 341.07691959
• SMILES: C(C(P(=O)(O)O)(P(=O)(O)[O-])O)CN(CCCCC)C.[Na+]
• Canonical SMILES: CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C.[Na+]
• InChI: InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
• InChIKey: LXLBEOAZMZAZND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen {1-hydroxy-3-[(^2H₃)methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
• IUPAC Traditional name: sodium hydrogen 1-hydroxy-3-[(^2H₃)methyl(pentyl)amino]-1-phosphonopropylphosphonate
• Synonyms: [1-Hydroxy-3-(methyl-d3-pentylamino)propylidene]bisphosphnic Acid Sodium Salt; Ibandronic Acid-d3 Sodium SaltSee I120003

Database IDs

• CAS Number: 1329834-28-7
• PubChem SID: 164227396
• PubChem CID: 71749435

CALCULATED PROPERTIES

• Acid pKa: 0.6608223
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.5242367
• LogD (pH = 7.4): -4.860867
• Log P: -2.4814348
• Molar Refractivity: 70.041 cm^3
• Polarizability: 28.026436 Å^3
• Polar Surface Area: 141.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sodium Hydroxide aq; Water
• Apperance: White Solid
• Melting Point: >208°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I120002

A labelled biphosphonate bone resorption inhibitor.

REFERENCES

• Muhlbauer, R.C., et al.: J. Bone Miner. Res., 6, 1003 (1991)
• Pecherstorfer, M., et al.: J. Clin. Oncol., 14, 268 (1991)
• Ravn, P., et al.: Bone, 19, 527 (1996)