1-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}-4-(2-methoxyethyl)benzene

• ChemBase ID: 162356
• Molecular Formular: C21H28O5
• Molecular Mass: 360.44402
• Monoisotopic Mass: 360.193674
• SMILES: c1(OCC(COc2ccc(cc2)CCOC)O)ccc(cc1)CCOC
• Canonical SMILES: COCCc1ccc(cc1)OCC(COc1ccc(cc1)CCOC)O
• InChI: InChI=1S/C21H28O5/c1-23-13-11-17-3-7-20(8-4-17)25-15-19(22)16-26-21-9-5-18(6-10-21)12-14-24-2/h3-10,19,22H,11-16H2,1-2H3
• InChIKey: JHRIEMFHIZBBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}-4-(2-methoxyethyl)benzene
• IUPAC Traditional name: 1-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}-4-(2-methoxyethyl)benzene
• Synonyms: 1,3-Bis[4-(2-methoxyethyl)phenoxy]-2-propanol

Database IDs

• CAS Number: 230975-30-1
• PubChem SID: 162256491
• PubChem CID: 57363834

CALCULATED PROPERTIES

• Acid pKa: 13.642465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.158165
• LogD (pH = 7.4): 3.1581647
• Log P: 3.1581652
• Molar Refractivity: 101.6801 cm^3
• Polarizability: 39.693855 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B487500

Metoprolol (M338790) impurity.

REFERENCES

• Ruane, R., et al.: J. Pharm. Biomed. Anal., 8, 1091 (1990)
• Berger, T., et al.: J. Chromatogr. Sci., 29, 310 (1990)