{1-hydroxy-3-[(2H3)methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

• ChemBase ID: 171487
• Molecular Formular: C9H23NO7P2
• Molecular Mass: 319.228942
• Monoisotopic Mass: 319.09497534
• SMILES: C(C(P(=O)(O)O)(P(=O)(O)O)O)CN(CCCCC)C
• Canonical SMILES: CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
• InChI: InChI=1S/C9H23NO7P2/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)
• InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-3-[(^2H₃)methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-3-[(^2H₃)methyl(pentyl)amino]-1-phosphonopropylphosphonic acid
• Synonyms: P,P'-[1-Hydroxy-3-[(methyl-d3)pentylamino]propylidene]bisphosphonic Acid; [1-Hydroxy-3-[(methyl-d3)pentylamino]propylidene]bisphosphonic Acid; BPH 24-d3; Ibandronate-d3; [1-Hydroxy-3-[(methyl-d3)pentylamino]propylidene]diphosphonic Acid; Ibandronic Acid-d3

Database IDs

• CAS Number: 1130899-41-0
• PubChem SID: 164227397
• PubChem CID: 25230517

CALCULATED PROPERTIES

• Acid pKa: 0.6608223
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.524289
• LogD (pH = 7.4): -4.8642755
• Log P: -2.4814348
• Molar Refractivity: 71.1627 cm^3
• Polarizability: 28.144053 Å^3
• Polar Surface Area: 138.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: >132°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - I120003

Labelled Ibandronic Acid (I120000). A bisphosphonate antiresorptive agent. 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)