Calcium phosphorylcholine

C5H13CaClNO4PCAS 4826-71-5257.66 g/mol

Open in Covalent MOL file
N+OPOO−O−Cl−Ca2+
PhosphateQuaternary ammonium

Properties

Molecular formula
C5H13CaClNO4P
Molar mass
257.66 g/mol
Exact mass
256.9897 Da
logP
-0.79Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4826-71-5
SMILES
C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2]
InChIKey
ICVPTJCCKTXCDT-UHFFFAOYSA-L
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all
  • Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride, calcium salt (1:1:1)
  • Choline, chloride, dihydrogen phosphate, calcium salt (1:1)
  • Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride, calcium salt (1:1)
  • Choline, chloride phosphate, Ca salt
  • Calcium phosphorylcholine chloride
  • Pancholin
  • Phoscholin
  • Ipercolin
  • Biocalcose
  • Colifos
  • Colincalcium
  • Mebophos
  • Merival
  • Phosphorylcholine chloride calcium salt
  • Phosphorylcholine calcium salt
  • Epafosforil
  • Fosfocolina
  • Isocolin

Work with Calcium phosphorylcholine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phosphocholine107-73-3Salt

Similar compounds

Miltefosine58066-85-643 % similar Acetylcholine chloride60-31-139 % similar Sn-glycero-3-Phosphocholine28319-77-939 % similar Succinylcholine chloride71-27-238 % similar Calcium pyrophosphate7790-76-338 % similar 2-Methacryloyloxyethyl phosphorylcholine67881-98-536 % similar Succinylcholine chloride dihydrate6101-15-136 % similar Butyrylcholine chloride2963-78-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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