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Molecule
Acamprosate Calcium
CAS: 77337-73-6 · C5H11CaNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77337-73-6
- Molecular Formula
- C5H11CaNO4S
- Molecular Mass
- 221.29 g/mol
Identifiers
CAS Registry Number
77337-73-6
SMILES
CC(O)=NCCCS(=O)(=O)O.[Ca]
InChI Key
FQYZCUOYXXIDPF-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);
Names and Synonyms
- Acamprosate Calcium Synonym
- 1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1) Synonym
- Aotal Synonym
- Acamprosate calcium Synonym
- Calcium N-acetylhomotaurinate Synonym
- Campral EC Synonym
- Sobriol Synonym
- Alcomed Synonym
- Ca-AOTA Synonym
- Calcium bisacetyl homotaurine Synonym
- Calcium acamprosate Synonym
- Regtect Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.29 g/mol | CAS Common Chemistry |
| 221.291 g/mol | RDKit | |
| 223.3 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(NCCCS(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=FQYZCUOYXXIDPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Acamprosate calcium | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.96000000000001 Ų | RDKit |
| 86.96 Ų | RDKit | |
| LogP | -0.14009999999999995 | RDKit |
| -0.1401 | RDKit | |
| Molar Refractivity | 47.39140000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 221.00346981200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 221.29 g/mol. Edit any field — others recompute live.
