2-[2-(2H3)methoxyphenoxymethyl]oxirane

• ChemBase ID: 173105
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1cccc(c1OCC1CO1)OC
• Canonical SMILES: COc1ccccc1OCC1CO1
• InChI: InChI=1S/C10H12O3/c1-11-9-4-2-3-5-10(9)13-7-8-6-12-8/h2-5,8H,6-7H2,1H3
• InChIKey: RJNVSQLNEALZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(^2H₃)methoxyphenoxymethyl]oxirane
• IUPAC Traditional name: 2-[2-(^2H₃)methoxyphenoxymethyl]oxirane
• Synonyms: 1,2-Epoxy-3-(2-methoxy-d3-phenoxy)propane; 2-(2,3-Epoxypropoxy)anisole-d3; 2-Methoxy-d3-1-(oxiranylmethoxy)benzene; 2-Methoxyphenyl-d3 Glycidyl Ether; Glycidyl 2-Methoxyphenyl-d3 Ether; NSC 112256-d3; NSC 133442-d3; 2-[(2-Methoxyphenoxy)methyl]oxirane-d3

Database IDs

• CAS Number: 1054624-90-6
• PubChem SID: 164229015
• PubChem CID: 46782165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.49917
• LogD (pH = 7.4): 1.49917
• Log P: 1.49917
• Molar Refractivity: 47.7291 cm^3
• Polarizability: 19.018795 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M265702

Ranolazine intermediate.

REFERENCES

• Rogers, G., et al.: J. Med. Chem., 32, 1217 (1989).