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Metaxalone
CAS: 1665-48-1 | C12H15NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1665-48-1
Molecular Formula:
C12H15NO3
Molecular Mass:
221.26 g/mol
Names and Synonyms:
Metaxalone
Flexura
Rac-5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]-
2-Oxazolidinone, 5-[(3,5-xylyloxy)methyl]-
5-[(3,5-Dimethylphenoxy)methyl]-2-oxazolidinone
AHR 438
Metaxalone
Metazalone
Metazolone
Skelaxin
5-[(3,5-Xylyloxy)methyl]-2-oxazolidinone
Zorane
Metaxalon
NSC 170959
Identifiers:
SMILES:
Cc1cc(C)cc(OCC2CN=C(O)O2)c1
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)
Key Properties
Melting Point
121.5-123 °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 |
|---|
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 | 221.26 g/mol | CAS Common Chemistry |
| 221.256 g/mol | RDKit | |
| 221.10519334 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 |
| Molar Refractivity | 61.214800000000025 | RDKit |
