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Amlexanox
CAS: 68302-57-8 | C16H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68302-57-8
Molecular Formula:
C16H14N2O4
Molecular Mass:
298.30 g/mol
Names and Synonyms:
Amlexanox
5H-[1]Benzopyrano[2,3-b]pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo-
2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
AA 673
Amoxanox
Amlexanox
Elics
CHX 3673
Solfa
Aphtheal
Aphthasol
2-Amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylicacid
Identifiers:
SMILES:
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChI:
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
Key Properties
Melting Point
>300 °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 |
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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 | 298.30 g/mol | CAS Common Chemistry |
| 298.298 g/mol | RDKit | |
| 298.095356928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C(=O)C3=CC(=CC=C3OC2N=C1N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=SGRYPYWGNKJSDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Amlexanox | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.42000000000002 Ų | RDKit |
| LogP | 2.745 | RDKit |
| Molar Refractivity | 83.24570000000001 | RDKit |
