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3-Aminosalicylic Acid
CAS: 570-23-0 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
570-23-0
Molecular Formula:
C7H7NO3
Molecular Weight:
153.137 g/mol
Names and Synonyms:
3-Aminosalicylic Acid
Benzoic acid, 3-amino-2-hydroxy-
Salicylic acid, 3-amino-
3-Amino-2-hydroxybenzoic acid
3-Aminosalicylic acid
2-Hydroxy-3-aminobenzoic acid
NSC 285111
TCI-A 0421
Identifiers:
SMILES:
Nc1cccc(C(=O)O)c1O
InChI:
InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=C(N)C1O | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=IQGMRVWUTCYCST-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 164-165 °C @ Solvent: Methanol | Legacy Database | |
| cas-name | 3-Aminosalicylic acid | Legacy Database | |
| LogP | 0.6726000000000001 | RDKit | |
| Molecular | Molecular Weight | 153.137 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 39.478500000000004 | RDKit |
