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Calcium Phosphorylcholine
CAS: 4826-71-5 | C5H15CaClNO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4826-71-5
Molecular Formula:
C5H15CaClNO4P
Molecular Mass:
259.68 g/mol
Names and Synonyms:
Calcium Phosphorylcholine
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
Calcium phosphorylcholine chloride
Pancholin
Phoscholin
Ipercolin
Biocalcose
Colifos
Colincalcium
Mebophos
Merival
Phosphorylcholine chloride calcium salt
Phosphorylcholine calcium salt
Epafosforil
Fosfocolina
Isocolin
Identifiers:
SMILES:
C[N+](C)(C)CCOP(=O)([O-])O.Cl.[Ca]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.68 g/mol | CAS Common Chemistry |
| 259.683 g/mol | RDKit | |
| 259.00531325000003 g/mol | RDKit | |
| Canonical SMILES | [Cl-].[Ca].O=P(O)(O)OCC[N+](C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WYMGDKJTOPUGHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium phosphorylcholine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.59 Ų | RDKit |
| LogP | -0.7891000000000001 | RDKit |
| Molar Refractivity | 51.67870000000003 | RDKit |
