disodium 3-(phosphonatooxy)propane-1,2-diol pentahydrate

• ChemBase ID: 102750
• Molecular Formular: C3H17Na2O11P
• Molecular Mass: 306.113781
• Monoisotopic Mass: 306.03038656
• SMILES: O.O.O.O.O.[Na+].[Na+].OCC(O)COP(=O)([O-])[O-]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C3H9O6P.2Na.5H2O/c4-1-3(5)2-9-10(6,7)8;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;5*1H2/q;2*+1;;;;;/p-2
• InChIKey: SBFVALMGWYYFEN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(phosphonatooxy)propane-1,2-diol pentahydrate
• IUPAC Traditional name: dipotassium glyceryl phosphate pentahydrate
• Synonyms: GLYCEROPHOSPHATE DISODIUM SALT PENTAHYDRATE

Database IDs

• CAS Number: 1555-56-2
• EC Number: 216-304-3
• PubChem SID: 162090069
• PubChem CID: 23353018

CALCULATED PROPERTIES

• Acid pKa: 1.5077547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• Molar Refractivity: 29.1456 cm^3
• Polarizability: 12.625253 Å^3
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102914

Disodium Salt
Pentahydrate
Contains approx. 60% α-Glycerophosphate, sodium salt and 40% β-Glycerophosphate, sodium salt. White, fine crystalline, hygroscopic powder.