5-[3,5-bis(2H3)methylphenoxymethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 172701
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1c(cc(cc1C)C)OCC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)COc1cc(C)cc(c1)C
• 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)
• InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-bis(^2H₃)methylphenoxymethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[3,5-bis(^2H₃)methylphenoxymethyl]-1,3-oxazolidin-2-one
• Synonyms: 5-[(3,5-Dimethylphenoxy)methyl]oxazolidin-2-one-d6; AHR-438-d6; Skelaxin-d6; Metaxalone-d6

Database IDs

• PubChem SID: 164228611
• PubChem CID: 44468883

CALCULATED PROPERTIES

• Acid pKa: 13.1439085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3718133
• LogD (pH = 7.4): 2.3718126
• Log P: 2.3718133
• Molar Refractivity: 59.322 cm^3
• Polarizability: 23.23859 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 117-119°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M225852

It is a muscle relaxant used to relax muscles and relieve pain.