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Molecule
Sodium P-Aminosalicylate
CAS: 133-10-8 · C7H7NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133-10-8
- Molecular Formula
- C7H7NNaO3
- Molecular Mass
- 176.13 g/mol
Identifiers
CAS Registry Number
133-10-8
SMILES
Nc1ccc(C(=O)O)c(O)c1.[Na]
InChI Key
TUDXHDSCPJSDIO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);
Names and Synonyms
- Sodium P-Aminosalicylate Synonym
- Benzoic acid, 4-amino-2-hydroxy-, sodium salt (1:1) Synonym
- Salicylic acid, 4-amino-, monosodium salt Synonym
- Benzoic acid, 4-amino-2-hydroxy-, monosodium salt Synonym
- p-Aminosalicylate sodium Synonym
- p-Aminosalicylic acid sodium salt Synonym
- Bactylan Synonym
- Lepasen Synonym
- Natri-Pas Synonym
- Nippas Synonym
- Pamisyl Sodium Synonym
- Pasalon-Rakeet Synonym
- PASNa Synonym
- Pasnal Synonym
- Passodico Synonym
- Salvis Synonym
- Sanipirol Synonym
- Sodium PAS Synonym
- Tubersan Synonym
- 4-Aminosalicylic acid sodium salt Synonym
- Sodium 4-aminosalicylate Synonym
- Sodium p-aminosalicylate Synonym
- Pasade Synonym
- Sodiopas Synonym
- Sodium 4-amino-2-hydroxybenzoate Synonym
- Sodium 2-hydroxy-4-aminobenzoate Synonym
- Monopas Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.13 g/mol | CAS Common Chemistry |
| 176.127 g/mol | RDKit | |
| 177.135 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=C(N)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3.Na/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=TUDXHDSCPJSDIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-270 °C | CAS Common Chemistry |
| Name | Sodium 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 | 176.032362364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 176.13 g/mol. Edit any field — others recompute live.
