dimethyl [1-(dimethoxyphosphoryl)-1-hydroxy-3-[methyl(pentyl)amino]propyl]phosphonate

• ChemBase ID: 178462
• Molecular Formular: C13H31NO7P2
• Molecular Mass: 375.335262
• Monoisotopic Mass: 375.1575756
• SMILES: C(CCCN(CCC(P(=O)(OC)OC)(O)P(=O)(OC)OC)C)C
• Canonical SMILES: CCCCCN(CCC(P(=O)(OC)OC)(P(=O)(OC)OC)O)C
• InChI: InChI=1S/C13H31NO7P2/c1-7-8-9-11-14(2)12-10-13(15,22(16,18-3)19-4)23(17,20-5)21-6/h15H,7-12H2,1-6H3
• InChIKey: KPSNZWOXCPASBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [1-(dimethoxyphosphoryl)-1-hydroxy-3-[methyl(pentyl)amino]propyl]phosphonate
• IUPAC Traditional name: dimethyl 1-(dimethoxyphosphoryl)-1-hydroxy-3-[methyl(pentyl)amino]propylphosphonate
• Synonyms: P,P'-[1-Hydroxy-3-(methylpentylamino)propylidene]bisphosphonic Acid P,P,P',P'-Tetramethyl Ester; Tetramethyl Ibandronate

Database IDs

• CAS Number: 1076199-42-2
• PubChem SID: 164234372
• PubChem CID: 29987394

CALCULATED PROPERTIES

• Acid pKa: 9.100385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0406358
• LogD (pH = 7.4): -0.8789651
• Log P: 0.58802927
• Molar Refractivity: 89.0919 cm^3
• Polarizability: 36.330017 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T303300

Ibandronic acid derivative.