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Molecule
4-Aminosalicylic Acid
CAS: 65-49-6 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-49-6
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
65-49-6
SMILES
Nc1ccc(C(=O)O)c(O)c1
InChI Key
WUBBRNOQWQTFEX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
Names and Synonyms
- 4-Aminosalicylic Acid Synonym
- Benzoic acid, 4-amino-2-hydroxy- Synonym
- Salicylic acid, 4-amino- Synonym
- 4-Amino-2-hydroxybenzoic acid Synonym
- Apacil Synonym
- Apas Synonym
- Deapasil Synonym
- Pamacyl Synonym
- Para-Pas Synonym
- Parasal Synonym
- Parasalicil Synonym
- Parasalindon Synonym
- PAS (acid) Synonym
- Pasara Synonym
- Pasem Synonym
- Pasmed Synonym
- Pasnodia Synonym
- Propasa Synonym
- Rezipas Synonym
- PASK Synonym
- 2-Hydroxy-4-aminobenzoic acid Synonym
- Para-aminosalicylic acid Synonym
- Pasolac Synonym
- Sanipirol-4 Synonym
- 3-Hydroxy-4-carboxyaniline Synonym
- Paramycin Synonym
- Gabbropas Synonym
- Amino-PAS Synonym
- Osacyl Synonym
- Pasalon Synonym
- Entepas Synonym
- Pasa Synonym
- PAS Synonym
- p-Aminosalicylic acid Synonym
- 4-Aminosalicylic acid Synonym
- 4-ASA Synonym
- 4-Carboxy-3-hydroxyaniline Synonym
- Pamisyl Synonym
- NSC 2083 Synonym
- NSC 211698 Synonym
- Monopass Synonym
- Paser Synonym
- Euteropas Synonym
- Granupas Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/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=WUBBRNOQWQTFEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.5 °C (decomp) | CAS Common Chemistry |
| Name | 4-Aminosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.6726000000000001 | RDKit |
| 0.6726 | RDKit | |
| Molar Refractivity | 39.478500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
