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Calcium P-Aminosalicylate
CAS: 133-15-3 | C7H7CaNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-15-3
Molecular Formula:
C7H7CaNO3
Molecular Mass:
193.22 g/mol
Names and Synonyms:
Calcium P-Aminosalicylate
Benzoic acid, 4-amino-2-hydroxy-, calcium salt (2:1)
Salicylic acid, 4-amino-, calcium salt (2:1)
Aminacyl
p-Aminosalicylic acid calcium salt
Calcium p-aminosalicylate
Paracipan
Pasara calcium
Pasmicina
Calcium aminosalicylate
Calcium 4-aminosalicylate
Monocalcium p-aminosalicylate
Calcipas
Ca-PAS
Aminosalicylate calcium
Identifiers:
SMILES:
Nc1ccc(C(=O)O)c(O)c1.[Ca]
InChI:
InChI=1S/C7H7NO3.Ca/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);
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 | 193.22 g/mol | CAS Common Chemistry |
| 193.215 g/mol | RDKit | |
| 193.00518406400002 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C1=CC=C(N)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3.Ca/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=RPGYNYKTZJZLNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium p-aminosalicylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| LogP | 0.29180000000000006 | RDKit |
| Molar Refractivity | 45.2325 | RDKit |
