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Molecule
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
Identifiers
CAS Registry Number
4826-71-5
SMILES
C[N+](C)(C)CCOP(=O)([O-])O.Cl.[Ca]
InChI Key
WYMGDKJTOPUGHJ-UHFFFAOYSA-N
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
Names and Synonyms
- Calcium Phosphorylcholine Synonym
- Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride, calcium salt (1:1:1) Synonym
- Choline, chloride, dihydrogen phosphate, calcium salt (1:1) Synonym
- Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride, calcium salt (1:1) Synonym
- Choline, chloride phosphate, Ca salt Synonym
- Calcium phosphorylcholine Synonym
- Calcium phosphorylcholine chloride Synonym
- Pancholin Synonym
- Phoscholin Synonym
- Ipercolin Synonym
- Biocalcose Synonym
- Colifos Synonym
- Colincalcium Synonym
- Mebophos Synonym
- Merival Synonym
- Phosphorylcholine chloride calcium salt Synonym
- Phosphorylcholine calcium salt Synonym
- Epafosforil Synonym
- Fosfocolina Synonym
- Isocolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.68 g/mol | CAS Common Chemistry |
| 259.683 g/mol | RDKit | |
| 261.696 g/mol | chempirical lib | |
| 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 |
| -0.7891 | RDKit | |
| Molar Refractivity | 51.67870000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.00531325000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 259.68 g/mol. Edit any field — others recompute live.
