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

• ChemBase ID: 111202
• Molecular Formular: C3H7K2O6P
• Molecular Mass: 248.254441
• Monoisotopic Mass: 247.92543793
• SMILES: [K+].[K+].OCC(O)COP(=O)([O-])[O-]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.[K+].[K+]
• InChI: InChI=1S/C3H9O6P.2K/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
• InChIKey: CHFUHGDBYUITQJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 3-(phosphonatooxy)propane-1,2-diol
• IUPAC Traditional name: dipotassium glycerol 1-phosphate; dipotassium ion glyceryl phosphate
• Synonyms: rac-Glycero-3-phosphate dipotassium salt; DL-α-Glycerol phosphate dipotassium salt solution; GLYCEROPHOSPHORIC ACID POTASSIUM SALT

Database IDs

• CAS Number: 927-19-5
• MDL Number: MFCD00050730
• PubChem SID: 162103068; 24845474
• PubChem CID: 80278

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

Product Information

• Concentration: ~41 % (w/w) in H2O
• Linear Formula: HOCH2CH(OH)CH2OP(O)(OK)2

DETAILS

MP Biomedicals - 05218145

MP Biomedicals Rare Chemical collection