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Molecule
5-Aminosalicylic Acid
CAS: 89-57-6 · C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-57-6
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
89-57-6
SMILES
Nc1ccc(O)c(C(=O)O)c1
InChI Key
KBOPZPXVLCULAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
Names and Synonyms
- 5-Aminosalicylic Acid Synonym
- Fivasa Synonym
- Delzicol Synonym
- Benzoic acid, 5-amino-2-hydroxy- Synonym
- Salicylic acid, 5-amino- Synonym
- 5-Amino-2-hydroxybenzoic acid Synonym
- 2-Hydroxy-5-aminobenzoic acid Synonym
- 3-Carboxy-4-hydroxyaniline Synonym
- Pentasa Synonym
- Mesalamine Synonym
- 5-Aminosalicylic acid Synonym
- Mesalazine Synonym
- Asacol Synonym
- 5-ASA Synonym
- Salofalk Synonym
- Claversal Synonym
- Asacolitin Synonym
- Salozinal Synonym
- Mesacol Synonym
- Asacolon Synonym
- Fisalamine Synonym
- Lixacol Synonym
- Mesasal Synonym
- m-Aminosalicylic acid Synonym
- Rowasa Synonym
- NSC 38877 Synonym
- Canasa Synonym
- Ipocol Synonym
- Asalit Synonym
- Lialda Synonym
- Mesalsal Synonym
- Novo-5 ASA Synonym
- Colasa Synonym
- Apriso Synonym
- Mezavant Synonym
- Rovasa 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(N)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283 °C | CAS Common Chemistry |
| Name | 5-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 | 83.55 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
