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

• ChemBase ID: 174595
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: c1cc(c(cc1)CCOC)OCC(CNC(C)C)O
• Canonical SMILES: COCCc1ccccc1OCC(CNC(C)C)O
• InChI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-7-5-4-6-13(15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
• InChIKey: RQZBCLSVVDPFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine
• IUPAC Traditional name: {2-hydroxy-3-[2-(2-methoxyethyl)phenoxy]propyl}(isopropyl)amine
• Synonyms: 1-(Isopropylamino)-3-(2-(2-methoxyethyl)phenoxy)propan-2-ol; ortho-Metoprolol; 1-[2-(2-Methoxyethyl)phenoxy]-3-[(1-methylethyl)amino]-2-propanol

Database IDs

• CAS Number: 163685-38-9
• MDL Number: MFCD18379554
• PubChem SID: 164230505
• PubChem CID: 14029276

CALCULATED PROPERTIES

• Acid pKa: 14.087953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4345746
• LogD (pH = 7.4): -0.4665815
• Log P: 1.7586571
• Molar Refractivity: 76.6976 cm^3
• Polarizability: 30.336983 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M338800

A new byproduct detected in Metoprolol tartrate (M338790).

REFERENCES

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