3-[4-(2-methoxyethyl)phenoxy](2H5)propane-1,2-diol

• ChemBase ID: 172740
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: OCC(COc1ccc(cc1)CCOC)O
• Canonical SMILES: COCCc1ccc(cc1)OCC(CO)O
• InChI: InChI=1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3
• InChIKey: MELFVOGWPJFQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyethyl)phenoxy](^2H₅)propane-1,2-diol
• IUPAC Traditional name: 3-[4-(2-methoxyethyl)phenoxy](^2H₅)propane-1,2-diol
• Synonyms: H 93/82-d5; 3-[4-(2-Methoxyethyl)phenoxy]-1,2-propanediol-d5

Database IDs

• PubChem SID: 164228650
• PubChem CID: 71750001

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6595755
• LogD (pH = 7.4): 0.6595753
• Log P: 0.6595755
• Molar Refractivity: 61.0981 cm^3
• Polarizability: 23.920584 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226142

Labelled Metoprolol (M338790) impurity.

REFERENCES

• Erickson, M., et al.: J. Pharmac. Biomed. Anal., 13, 567 (1995)