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

• ChemBase ID: 170813
• Molecular Formular: C10H25NO7P2
• Molecular Mass: 333.255522
• Monoisotopic Mass: 333.11062541
• SMILES: C(C(CN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C)(C)C)C
• Canonical SMILES: CCC(CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C)(C)C
• InChI: InChI=1S/C10H25NO7P2/c1-5-9(2,3)8-11(4)7-6-10(12,19(13,14)15)20(16,17)18/h12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)
• InChIKey: PWSOTTWRYVSTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,2-dimethylbutyl)(methyl)amino]-1-hydroxy-1-phosphonopropyl}phosphonic acid
• IUPAC Traditional name: 3-[(2,2-dimethylbutyl)(methyl)amino]-1-hydroxy-1-phosphonopropylphosphonic acid
• Synonyms: Ibandronic Acid Impurity D; [1-Hydroxy-3-(methyl-2,2-dimethylbutylamino)propylidene] Bisphosphonic Acid

Database IDs

• PubChem SID: 164226723
• PubChem CID: 71749147

CALCULATED PROPERTIES

• Acid pKa: 0.66082233
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.12947
• LogD (pH = 7.4): -4.4691014
• Log P: -2.08662
• Molar Refractivity: 75.4314 cm^3
• Polarizability: 29.949686 Å^3
• Polar Surface Area: 138.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946950

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