calcium chloride 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 110871
• Molecular Formular: C5H13CaClNO4P
• Molecular Mass: 257.665781
• Monoisotopic Mass: 256.98966319
• SMILES: [Cl-].[Ca+2].C[N+](C)(C)CCOP(=O)([O-])[O-]
• 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-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: calcium chloride choline phosphate; calcium(2+) chloride choline phosphate
• Synonyms: N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium Chloride Calcium Salt Tetrahydrate; Biocalcose Tetrahydrate; Calcium Phosphorylcholine Tetrahydrate; Calcium phosphorylcholine Chloride Tetrahydrate; Colifos Tetrahydrate; Colincalcium Tetrahydrate; Epafosforil Tetrahydrate; Fosfocolina Tetrahydrate; Ipercolin Tetrahydrate; Isocolin Tetrahydrate; Mebophos Tetrahydrate; Merival Tetrahydrate; Pancholin Tetrahydrate; Phoscholin Tetrahydrate; Phosphocholine Chloride Calcium Salt Tetrahydrate; PHOSPHORYL CHOLINE CHLORIDE

Database IDs

• CAS Number: 72556-74-2
• PubChem SID: 162096184
• PubChem CID: 20968

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

MP Biomedicals - 05216721

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - P354500

Phosphocholine Chloride is 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 labilizers.

REFERENCES

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