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

• ChemBase ID: 132677
• Molecular Formular: C3H19Na2O12P
• Molecular Mass: 324.129061
• Monoisotopic Mass: 324.04095124
• SMILES: C(C(COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.[Na+].[Na+]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C3H9O6P.2Na.6H2O/c4-1-3(5)2-9-10(6,7)8;;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;6*1H2/q;2*+1;;;;;;/p-2
• InChIKey: WYHXKNIXHCIVHR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-(phosphonatooxy)propane-1,2-diol hexahydrate
• IUPAC Traditional name: disodium glycerol 1-phosphate hexahydrate
• Synonyms: DL-α-Glycerophosphate disodium salt hydrate; rac-Glycerol 1-phosphate disodium salt hydrate

Database IDs

• CAS Number: 1555-56-2(anhydrous)
• MDL Number: MFCD00150339
• Beilstein Number: 5177716
• PubChem SID: 162226954; 24895242; 24895086
• PubChem CID: 43835013

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥75% (enzymatic); ≥85% (enzymatic)
• Impurities: ~6 mol/mol water

DETAILS

Sigma Aldrich - G6014

Quality
The main impurity is β-glycerophosphate.

Sigma Aldrich - G2138

包装
10 mg in autosmp vl