59365-66-1

Basic information

• Product Name: 3-(3,5-Dimethylphenoxy)propane-1,2-diol
• Synonyms: 3-(3,5-dimethylphenoxy)propane-1,2-diol;3-(3,5-Dimethylphenoxy)-1,2-propanediol;Nsc25239;Metaxalone IMpurity A (3-(3, 5-DiMethylphenoxyl)-Propane-1, 2-Diol)
• CAS NO: 59365-66-1
• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24
• Mol File: 59365-66-1.mol
• Article Data: 3

Chemical Properties

• Melting Point: 66-67 °C
• Boiling Point: 372.7 °C at 760 mmHg
• Flash Point: 179.2 °C
• Appearance: /
• Density: 1.125 g/cm³
• Vapor Pressure: 3.23E-06mmHg at 25°C
• Refractive Index: 1.541
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility: DMSO, Methanol
• PKA: 13.56±0.20(Predicted)
• CAS DataBase Reference: 3-(3,5-Dimethylphenoxy)propane-1,2-diol(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(3,5-Dimethylphenoxy)propane-1,2-diol(59365-66-1)
• EPA Substance Registry System: 3-(3,5-Dimethylphenoxy)propane-1,2-diol(59365-66-1)

Safety Data

• Hazardous Substances Data: 59365-66-1(Hazardous Substances Data)

Usage

Uses

3-(3,5-Dimethylphenoxy)propane-1,2-diol is an impurity in the synthesis of Metaxalone (M225850), a muscle relaxant used to relax muscles and relieve pain.

InChI:InChI=1/C11H16O3/c1-8-3-9(2)5-11(4-8)14-7-10(13)6-12/h3-5,10,12-13H,6-7H2,1-2H3

Upstream product

• 96-24-2 3-monochloro-1,2-propanediol 
• 108-68-9 3,5-Dimethylphenol 
• 556-52-5 oxiranyl-methanol 

Downstream Products

• 1422444-20-9 4-((3,5-dimethylphenoxy)methyl)-1,3-dioxolan-2-one 
• 1665-48-1 metaxalone 

Relevant articles and documents

Solid Phase Behavior, Polymorphism, and Crystal Structure Features of Chiral Drug Metaxalone

In addition to the previously known A-rac and B-rac polymorphs of the chiral drug metaxalone 1, an enantiopure A-(S)-form was obtained and studied. According to X-ray analysis, the crystalline organization of this form is close to the A-rac-1 polymorph. Crystallization of metaxalone melts is accompanied by the formation of a previously unknown metastable C-phase, which in the case of both racemic and enantiomeric samples are transformed into A-rac-1 or A-(S)-1. Analysis of the PXRD and IR spectra of crystalline samples revealed a similarity of the internal structure for the A-(S)-1, A-rac-1, C-(S)-1, and C-rac-1 crystalline forms and the essential difference of all of these phases from the B-rac-1 phase. According to the thermochemical data, the dependences of the change in the Gibbs free energy for all the phases studied are plotted in the interval from the melting point to 20 °C. Under standard conditions, the crystalline modifications of metaxalone, relative to δG0, form such a series: B-rac-1 A-(S)-1 ≈ A-rac-1 C-rac-1 C-(S)-1. A model that describes all the experimentally revealed features of metaxalone crystallization is proposed.

SUBSTITUTED OXAZOLIDINONES

The present invention relates to new oxazolidinone modulators of skeletal muscle function and tone, pharmaceutical compositions thereof, and methods of use thereof.