(2-hydroxy-3-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}propyl)(propan-2-yl)amine

• ChemBase ID: 170750
• Molecular Formular: C18H31NO5
• Molecular Mass: 341.44244
• Monoisotopic Mass: 341.2202231
• SMILES: C(COCC(COc1ccc(cc1)CCOC)O)(CNC(C)C)O
• Canonical SMILES: COCCc1ccc(cc1)OCC(COCC(CNC(C)C)O)O
• InChI: InChI=1S/C18H31NO5/c1-14(2)19-10-16(20)11-23-12-17(21)13-24-18-6-4-15(5-7-18)8-9-22-3/h4-7,14,16-17,19-21H,8-13H2,1-3H3
• InChIKey: SETHZMZYJZUIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}propyl)(propan-2-yl)amine
• IUPAC Traditional name: (2-hydroxy-3-{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy}propyl)(isopropyl)amine
• Synonyms: 1-[2-Hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy]-3-[(1-methylethyl)amino]-2-propanol; 3-[2-Hydroxy-3-[4-(2-methoxyethyl)phenoxy]propoxy]-1-isopropylamino-2-propanol (Mixture of Diasteromers)(Metoprolol Impurity)

Database IDs

• CAS Number: 163685-37-8
• PubChem SID: 164226660
• PubChem CID: 71724836

CALCULATED PROPERTIES

• Acid pKa: 13.528472
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1293154
• LogD (pH = 7.4): -1.3200777
• Log P: 1.0813466
• Molar Refractivity: 93.7036 cm^3
• Polarizability: 37.18285 Å^3
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946315

A new byproduct detected in Metoprolol tartrate (M338790).

REFERENCES

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