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Acamprosate Calcium
CAS: 77337-73-6 | C5H11CaNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77337-73-6
Molecular Formula:
C5H11CaNO4S
Molecular Mass:
221.29 g/mol
Names and Synonyms:
Acamprosate Calcium
1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)
Aotal
Acamprosate calcium
Calcium N-acetylhomotaurinate
Campral EC
Sobriol
Alcomed
Ca-AOTA
Calcium bisacetyl homotaurine
Calcium acamprosate
Regtect
Identifiers:
SMILES:
CC(O)=NCCCS(=O)(=O)O.[Ca]
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);
Key Properties
Melting Point
270 °C
CAS Common Chemistry
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 | 221.29 g/mol | CAS Common Chemistry |
| 221.291 g/mol | RDKit | |
| 221.00346981200002 g/mol | RDKit | |
| 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 |
| LogP | -0.14009999999999995 | RDKit |
| Molar Refractivity | 47.39140000000002 | RDKit |
