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Molecule
Calcium P-Aminosalicylate
CAS: 133-15-3 · C7H7CaNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-15-3
- Molecular Formula
- C7H7CaNO3
- Molecular Mass
- 193.22 g/mol
Identifiers
CAS Registry Number
133-15-3
SMILES
Nc1ccc(C(=O)O)c(O)c1.[Ca]
InChI Key
RPGYNYKTZJZLNN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3.Ca/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);
Names and Synonyms
- Calcium P-Aminosalicylate Synonym
- Benzoic acid, 4-amino-2-hydroxy-, calcium salt (2:1) Synonym
- Salicylic acid, 4-amino-, calcium salt (2:1) Synonym
- Aminacyl Synonym
- p-Aminosalicylic acid calcium salt Synonym
- Calcium p-aminosalicylate Synonym
- Paracipan Synonym
- Pasara calcium Synonym
- Pasmicina Synonym
- Calcium aminosalicylate Synonym
- Calcium 4-aminosalicylate Synonym
- Monocalcium p-aminosalicylate Synonym
- Calcipas Synonym
- Ca-PAS Synonym
- Aminosalicylate calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.22 g/mol | CAS Common Chemistry |
| 193.215 g/mol | RDKit | |
| 195.231 g/mol | chempirical lib | |
| 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 |
| 83.55 Ų | RDKit | |
| LogP | 0.29180000000000006 | RDKit |
| 0.2918 | RDKit | |
| Molar Refractivity | 45.2325 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.00518406400002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 193.22 g/mol. Edit any field — others recompute live.
