{2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase ID: 176689
• Molecular Formular: C11H24NO6P
• Molecular Mass: 297.285121
• Monoisotopic Mass: 297.13412412
• SMILES: O(CCCCCC(=O)O)P(=O)(OCC[N+](C)(C)C)[O-]
• Canonical SMILES: OC(=O)CCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)
• InChIKey: QOEUIJHOOHSYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC Traditional name: {2-[(5-carboxypentyl phosphonato)oxy]ethyl}trimethylazanium
• Synonyms: 2-[[[(5-Carboxypentyl)oxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-ethanaminium Inner Salt; 6-(O-Phosphorylcholine)hydroxyhexanoic Acid

Database IDs

• CAS Number: 73839-24-4
• PubChem SID: 164232599
• PubChem CID: 44248626

CALCULATED PROPERTIES

• Acid pKa: 1.8781894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7111735
• LogD (pH = 7.4): -4.4749484
• Log P: -3.51508
• Molar Refractivity: 81.1685 cm^3
• Polarizability: 28.15013 Å^3
• Polar Surface Area: 95.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Low-Melting Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P360800

A novel phosphorylcholine ester for probes in immunological studies.

REFERENCES

• Isakson, P.C., et al.: J. Immunol. Methods, 25, 89 (1979)