calcium chloride 2-[tris(2H3)methylazaniumyl]ethyl phosphate

• ChemBase ID: 176685
• Molecular Formular: C5H13CaClNO4P
• Molecular Mass: 257.665781
• Monoisotopic Mass: 256.98966319
• SMILES: [N+](CCOP(=O)([O-])[O-])(C)(C)C.[Ca+2].[Cl-]
• Canonical SMILES: [O-]P(=O)(OCC[N+](C)(C)C)[O-].[Cl-].[Ca+2]
• InChI: InChI=1S/C5H14NO4P.Ca.ClH/c1-6(2,3)4-5-10-11(7,8)9;;/h4-5H2,1-3H3,(H-,7,8,9);;1H/q;+2;/p-2
• InChIKey: ICVPTJCCKTXCDT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium chloride 2-[tris(^2H₃)methylazaniumyl]ethyl phosphate
• IUPAC Traditional name: calcium chloride 2-[tris(^2H₃)methylammonio]ethyl phosphate
• Synonyms: N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium-d9 Chloride Calcium Salt; Biocalcose-d9; Calcium Phosphorylcholine-d9; Calcium Phosphorylcholine-d9 Chloride; Colifos-d9; Colincalcium-d9; Epafosforil-d9; Fosfocolina-d9; Ipercolin-d9; Isocolin-d9; Mebophos-d9; Merival-d9; Pancholin-d9; Phoscholin-d9; Phosphocholine-d9 Chloride Calcium Salt

Database IDs

• CAS Number: 344299-43-0
• PubChem SID: 164232595
• PubChem CID: 71751655

CALCULATED PROPERTIES

• Acid pKa: 1.1498435
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8443494
• LogD (pH = 7.4): -3.9787655
• Log P: -4.7858353
• Molar Refractivity: 50.8235 cm^3
• Polarizability: 16.22871 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P354502

Labelled Phosphocholine Chloride, a specific promoter of heparin and serum β-lipoprotein interaction. Phosphocholine Chloride protected the membranes of platelets, erythrocytes, and lysosomes against the labilizing action of various known membrane labiliz

REFERENCES

• Mookerjea, S. et al.: Biochem. Res. Biophys. Res. Comm., 53, 580 (1973)
• Caputi, A.P. et al.: Boll. Chim. Farmac., 117, 553 (1978):