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

• ChemBase ID: 111286
• Molecular Formular: C3H7Na2O6P
• Molecular Mass: 216.037381
• Monoisotopic Mass: 215.97756314
• SMILES: [Na+].[Na+].OCC(O)COP(=O)([O-])[O-]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C3H9O6P.2Na/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: GEKBIENFFVFKRG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(phosphonatooxy)propane-1,2-diol
• IUPAC Traditional name: disodium glycerol 1-phosphate; dipotassium glyceryl phosphate
• Synonyms: SODIUM GLYCEROPHOSPHATE (25%α) 30% H20

Database IDs

• CAS Number: 819-83-0
• PubChem SID: 162103069
• PubChem CID: 14754

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

Product Information

• Salt Data: 2 Na+
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05218508

MP Biomedicals Rare Chemical collection