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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
Names and Synonyms:
Sodium P-Aminosalicylate
Benzoic acid, 4-amino-2-hydroxy-, sodium salt (1:1)
Salicylic acid, 4-amino-, monosodium salt
Benzoic acid, 4-amino-2-hydroxy-, monosodium salt
p-Aminosalicylate sodium
p-Aminosalicylic acid sodium salt
Bactylan
Lepasen
Natri-Pas
Nippas
Pamisyl Sodium
Pasalon-Rakeet
PASNa
Pasnal
Passodico
Salvis
Sanipirol
Sodium PAS
Tubersan
4-Aminosalicylic acid sodium salt
Sodium 4-aminosalicylate
Sodium p-aminosalicylate
Pasade
Sodiopas
Sodium 4-amino-2-hydroxybenzoate
Sodium 2-hydroxy-4-aminobenzoate
Monopas
Identifiers:
SMILES:
Nc1ccc(C(=O)O)c(O)c1.[Na]
InChI:
InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);
Key Properties
Melting Point
265-270 °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 | 176.13 g/mol | CAS Common Chemistry |
| 176.127 g/mol | RDKit | |
| 176.032362364 g/mol | RDKit | |
| 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 |
| LogP | 0.29180000000000006 | RDKit |
| Molar Refractivity | 45.2325 | RDKit |
