sodium hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate

• ChemBase ID: 175077
• Molecular Formular: C6H16NNaO7P2
• Molecular Mass: 299.131032
• Monoisotopic Mass: 299.0299694
• SMILES: C(O)(CCCCCN)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• Canonical SMILES: NCCCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]
• InChI: InChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
• InChIKey: MHYULJPRWPTMTD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate
• IUPAC Traditional name: sodium hydrogen 6-amino-1-hydroxy-1-phosphonohexylphosphonate
• Synonyms: Nerixia Sodium Salt; 6-Amino-1-hydroxy-1,1-hexanediphosphonic Acid Monosodium Salt; P,P'-(6-Amino-1-hydroxyhexylidene)bisphosphonic Acid Sodium Salt; Neridronate Sodium Salt

Database IDs

• CAS Number: 80729-79-9
• PubChem SID: 164230987
• PubChem CID: 23669954

CALCULATED PROPERTIES

• Acid pKa: 0.69125223
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.3906393
• LogD (pH = 7.4): -5.7117844
• Log P: -3.3505793
• Molar Refractivity: 55.4541 cm^3
• Polarizability: 22.635477 Å^3
• Polar Surface Area: 164.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - N390025

A biphosphonate bone resorption inhibitor. Used as a treatment for osteogenesis imperfecta.