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4-Aminosalicylic Acid
CAS: 65-49-6 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65-49-6
Molecular Formula:
C7H7NO3
Molecular Weight:
153.137 g/mol
Names and Synonyms:
4-Aminosalicylic Acid
Benzoic acid, 4-amino-2-hydroxy-
Salicylic acid, 4-amino-
4-Amino-2-hydroxybenzoic acid
Apacil
Apas
Deapasil
Pamacyl
Para-Pas
Parasal
Parasalicil
Parasalindon
PAS (acid)
Pasara
Pasem
Pasmed
Pasnodia
Propasa
Rezipas
PASK
2-Hydroxy-4-aminobenzoic acid
Para-aminosalicylic acid
Pasolac
Sanipirol-4
3-Hydroxy-4-carboxyaniline
Paramycin
Gabbropas
Amino-PAS
Osacyl
Pasalon
Entepas
Pasa
PAS
p-Aminosalicylic acid
4-Aminosalicylic acid
4-ASA
4-Carboxy-3-hydroxyaniline
Pamisyl
NSC 2083
NSC 211698
Monopass
Paser
Euteropas
Granupas
Identifiers:
SMILES:
Nc1ccc(C(=O)O)c(O)c1
InChI:
InChI=1S/C7H7NO3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 153.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=C(N)C=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150.5 °C (decomp) None | Legacy Database |
| cas-name | 4-Aminosalicylic acid None | Legacy Database |
| LogP | 0.6726000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 153.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 153.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.478500000000004 | RDKit |
