{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid hydrate sodium hydride

• ChemBase ID: 312762
• Molecular Formular: C9H25NNaO8P2
• Molecular Mass: 360.233992
• Monoisotopic Mass: 360.09530931
• SMILES: C(CCN(CCCCC)C)(O)(P(=O)(O)O)P(=O)(O)O.[Na].O
• Canonical SMILES: CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C.O.[Na]
• InChI: InChI=1S/C9H23NO7P2.Na.H2O/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);;1H2
• InChIKey: XEBZHSHAWYDRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid hydrate sodium hydride
• IUPAC Traditional name: hydrate ibandronate sodium hydride
• Synonyms: Ibandronate sodium

Database IDs

• CAS Number: 138926-19-9

CALCULATED PROPERTIES

• 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
• Acid pKa: 0.6608223
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.524289
• LogD (pH = 7.4): -4.8642755

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium