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

• ChemBase ID: 154211
• Molecular Formular: C3H11NNa2O8P2
• Molecular Mass: 297.048402
• Monoisotopic Mass: 296.97552814
• SMILES: C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].O.[Na+].[Na+]
• Canonical SMILES: NCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O.O.[Na+].[Na+]
• InChI: InChI=1S/C3H11NO7P2.2Na.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: TVQNUQCYOOJTMK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate hydrogen (3-amino-1-hydrogen phosphonato-1-hydroxypropyl)phosphonate
• IUPAC Traditional name: disodium hydrate hydrogen 3-amino-1-hydrogen phosphonato-1-hydroxypropylphosphonate
• Synonyms: 3-Amino-1-hydroxy-1-phosphonopropanephosphonic acid disodium salt hydrate; Pamidronate disodium salt hydrate

Database IDs

• CAS Number: 57248-88-1(anhydrous)
• EC Number: 260-647-1
• MDL Number: MFCD11045314
• PubChem SID: 24724574; 162248350
• PubChem CID: 16078998

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

Physical Property

• Solubility: H2O: soluble28 mg/mL
• Apperance: white solid
• Melting Point: 300 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (NMR)
• Empirical Formula (Hill Notation): C3H9NO7P2Na2 · xH2O

DETAILS

Sigma Aldrich - P2371

Biochem/physiol Actions
Bone resorption inhibitor; inhibitor of farnesyl diphosphate synthase (IC50 = 200 nM).