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Molecule
Metaxalone
CAS: 1665-48-1 · C12H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1665-48-1
- Molecular Formula
- C12H15NO3
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
1665-48-1
SMILES
Cc1cc(C)cc(OCC2CN=C(O)O2)c1
InChI Key
IMWZZHHPURKASS-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
Names and Synonyms
- Metaxalone Common Name
- Skelaxin Synonym
- Flexura Synonym
- Rac-5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one Synonym
- 2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]- Synonym
- 2-Oxazolidinone, 5-[(3,5-xylyloxy)methyl]- Synonym
- 5-[(3,5-Dimethylphenoxy)methyl]-2-oxazolidinone Synonym
- AHR 438 Synonym
- Metaxalone Synonym
- Metazalone Synonym
- Metazolone Synonym
- 5-[(3,5-Xylyloxy)methyl]-2-oxazolidinone Synonym
- Zorane Synonym
- Metaxalon Synonym
- NSC 170959 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.256 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(COC=2C=C(C=C(C2)C)C)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5-123 °C | CAS Common Chemistry |
| Name | Metaxalone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 1.9950400000000001 | RDKit |
| 1.995 | RDKit | |
| 1.84 | chempirical lib | |
| Molar Refractivity | 61.214800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 221.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 221.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3.
