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72556-74-2 molecular structure
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calcium chloride 2-(trimethylazaniumyl)ethyl phosphate

ChemBase ID: 110871
Molecular Formular: C5H13CaClNO4P
Molecular Mass: 257.665781
Monoisotopic Mass: 256.98966319
SMILES and InChIs

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

Cite this record

CBID:110871 http://www.chembase.cn/molecule-110871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
72556-74-2
PubChem SID
162096184
PubChem CID
20968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1498435  H Acceptors
H Donor LogD (pH = 5.5) -2.8443494 
LogD (pH = 7.4) -3.9787655  Log P -4.7858353 
Molar Refractivity 50.8235 cm3 Polarizability 16.22871 Å3
Polar Surface Area 72.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 05216721 external link
MP Biomedicals Rare Chemical collection
Toronto Research Chemicals - P354500 external link
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

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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