disodium pentahydrate hydrogen (3-amino-1-hydrogen phosphonato-1-hydroxypropyl)phosphonate

• ChemBase ID: 44457
• Molecular Formular: C3H19NNa2O12P2
• Molecular Mass: 369.109522
• Monoisotopic Mass: 369.01778688
• SMILES: [Na+].[Na+].C(P(=O)([O-])O)([P@@](=O)([O-])O)(CCN)O.O.O.O.O.O
• Canonical SMILES: NCCC(P(=O)(O)[O-])([P@](=O)(O)[O-])O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C3H11NO7P2.2Na.5H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;5*1H2/q;2*+1;;;;;/p-2
• InChIKey: CZYWHNTUXNGDGR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium pentahydrate hydrogen (3-amino-1-hydrogen phosphonato-1-hydroxypropyl)phosphonate
• IUPAC Traditional name: disodium pentahydrate hydrogen 3-amino-1-hydrogen phosphonato-1-hydroxypropylphosphonate
• Synonyms: Pamidronate disodium monohydrate

Database IDs

• CAS Number: 57248-88-1
• MDL Number: MFCD11045314
• PubChem SID: 162049220
• PubChem CID: 60342

CALCULATED PROPERTIES

• Acid pKa: 0.6686214
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.578678
• LogD (pH = 7.4): -6.911782
• Log P: -4.536483
• Molar Refractivity: 40.3754 cm^3
• Polarizability: 17.1839 Å^3
• Polar Surface Area: 166.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%