(2,3-dihydroxypropoxy)phosphonic acid

• ChemBase ID: 103472
• Molecular Formular: C3H9O6P
• Molecular Mass: 172.073721
• Monoisotopic Mass: 172.01367464
• SMILES: OCC(O)COP(=O)(O)O
• Canonical SMILES: OCC(COP(=O)(O)O)O
• InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
• InChIKey: AWUCVROLDVIAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydroxypropoxy)phosphonic acid
• IUPAC Traditional name: glycerol 3-phosphate; α-glycerophosphate
• Synonyms: 1-[3-sn-Phosphatidyl]-rac-glycerol; PHOSPHATIDYL GLYCEROL; Glycerophosphate; α-glycerolphosphate; Glycerol 3-phosphate

Database IDs

• CAS Number: 57-03-4
• PubChem SID: 162090388
• PubChem CID: 754
• CHEBI ID: 14336
• CHEMBL: 358320
• Chemspider ID: 734
• KEGG ID: C03189
• MeSH Name: glycerol+3-phosphate
• Wikipedia Title: Glycerol_3-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.5077547
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• Molar Refractivity: 31.389 cm^3
• Polarizability: 12.865609 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -63.5°C
• Boiling Point: 61.26°C
• Density: 1.48 g/ml

Safety Information

• Storage Condition: -20°C, Protect from light
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1888
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2Z
• Risk Statements: R:11-48/20/22
• Safety Statements: S:7-16-45-36/37
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02151870

Prepared from egg lecithin by the enzymatic action of phospholipase D in the presence of glycerol. Supplied in ampoules containing 50 mg phosphatidyl glycerol in a colorless solution of chloroform: methanol.