2-[4-(2-methoxyethyl)phenoxymethyl]oxirane

• ChemBase ID: 78025
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O1CC1COc1ccc(cc1)CCOC
• Canonical SMILES: COCCc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3
• InChIKey: UEOWFGJMGUIGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethyl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[4-(2-methoxyethyl)phenoxymethyl]oxirane
• Synonyms: 2-{[4-(2-Methoxyethyl)phenoxy]methyl}oxirane; 3-[4-(2-Methoxyethyl)phenoxy]-1,2-epoxypropane; 3-[4-(2-Methoxyethyl)phenoxy]-1,2-propenoxide; 2-[[4-(2-Methoxyethyl)phenoxy]methyl-oxirane; [[4-(2-Methoxyethyl)phenoxy]methyl]-oxirane; MEEPB; Metoprolol Impurity VII; 3-[4-(2-Methoxyethyl)phenoxy]-1,2-epoxypropane

Database IDs

• CAS Number: 56718-70-8
• MDL Number: MFCD00799225
• PubChem SID: 162042860
• PubChem CID: 92515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8212792
• LogD (pH = 7.4): 1.8212792
• Log P: 1.8212792
• Molar Refractivity: 57.588 cm^3
• Polarizability: 22.630125 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ether; Ethyl Acetate,
• Apperance: Clear Olorless Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - M262590

Impurity of Metoprolol.

REFERENCES

• Lis, R., et al.: J. Med. Chem., 33(10)
• 2883 (1990)