{1-hydroxy-3-[methyl(3-methylbutyl)amino]-1-phosphonopropyl}phosphonic acid

• ChemBase ID: 170814
• Molecular Formular: C9H23NO7P2
• Molecular Mass: 319.228942
• Monoisotopic Mass: 319.09497534
• SMILES: C(CCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C)(C)C
• Canonical SMILES: CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCC(C)C
• InChI: InChI=1S/C9H23NO7P2/c1-8(2)4-6-10(3)7-5-9(11,18(12,13)14)19(15,16)17/h8,11H,4-7H2,1-3H3,(H2,12,13,14)(H2,15,16,17)
• InChIKey: MLRSIOJLRIYILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-3-[methyl(3-methylbutyl)amino]-1-phosphonopropyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-3-[methyl(3-methylbutyl)amino]-1-phosphonopropylphosphonic acid
• Synonyms: Ibandronic Acid Impurity B; [1-Hydroxy-3-(methylisopentylamino)propylidene] Bisphosphonic Acid Monosodium Salt

Database IDs

• PubChem SID: 164226724
• PubChem CID: 71749148

CALCULATED PROPERTIES

• Acid pKa: 0.6608223
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.6365957
• LogD (pH = 7.4): -4.976419
• Log P: -2.5937433
• Molar Refractivity: 71.1103 cm^3
• Polarizability: 28.144053 Å^3
• Polar Surface Area: 138.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946955

An impurity of Ibandronic Acid (I120000) (Impurity B).