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Molecule
Amlexanox
CAS: 68302-57-8 · C16H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68302-57-8
- Molecular Formula
- C16H14N2O4
- Molecular Mass
- 298.30 g/mol
Identifiers
CAS Registry Number
68302-57-8
SMILES
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChI Key
SGRYPYWGNKJSDL-UHFFFAOYSA-N
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)
Names and Synonyms
- Amlexanox Common Name
- 5H-[1]Benzopyrano[2,3-b]pyridine-3-carboxylic acid, 2-amino-7-(1-methylethyl)-5-oxo- Synonym
- 2-Amino-7-(1-methylethyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid Synonym
- AA 673 Synonym
- Amoxanox Synonym
- Amlexanox Synonym
- Elics Synonym
- CHX 3673 Synonym
- Solfa Synonym
- Aphtheal Synonym
- Aphthasol Synonym
- 2-Amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid Synonym
- 2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.298 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 |
| 106.42 Ų | RDKit | |
| 101.98 Ų | chempirical lib | |
| LogP | 2.745 | RDKit |
| Molar Refractivity | 83.24570000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 298.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 298.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14N2O4.
