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

• ChemBase ID: 172957
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: [C@H]1(COc2ccc(cc2)CCOC)OC1
• Canonical SMILES: COCCc1ccc(cc1)OC[C@H]1OC1
• 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/t12-/m1/s1
• InChIKey: UEOWFGJMGUIGHC-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2-methoxyethyl)phenoxymethyl]oxirane
• IUPAC Traditional name: (2S)-2-[4-(2-methoxyethyl)phenoxymethyl]oxirane
• Synonyms: (+)-4-(2-Methoxyethyl)phenyl Glycidyl Ether; (S)-[[4-(2-Methoxyethyl)phenoxy]methyl]oxirane; (S)-3-[4-(2-Methoxyethyl)phenoxy]-1,2-epoxypropane

Database IDs

• CAS Number: 105780-38-9
• PubChem SID: 164228867
• PubChem CID: 10976684

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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M262595

Impurity of Metoprolol.

REFERENCES

• Jung, S., et al.: Arch. Pharm. Res., 23, 226 (2000)