1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

• ChemBase ID: 166335
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: NCC(COc1ccc(cc1)CCOC)O
• Canonical SMILES: COCCc1ccc(cc1)OCC(CN)O
• InChI: InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3
• InChIKey: XJWXVDJGNOHFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• Synonyms: 1-Amino-3-[4-(2-methoxyethyl)phenoxy]-2-propanol; H 98/52; N-Desisopropyl Metoprolol

Database IDs

• CAS Number: 74027-60-4
• PubChem SID: 162260468
• PubChem CID: 10105079

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.414767
• LogD (pH = 7.4): -1.3401766
• Log P: 0.5526937
• Molar Refractivity: 62.7556 cm^3
• Polarizability: 24.811815 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290240

An oxidation product and potential metabolite of Metoprolol (M338790).

REFERENCES

• Johansson, T. et al.: Rap. Comm. Mass Spec., 21, 2323 (2007)
• Benner, J. et al.: Environ. Sci. Technol., 14, 5472 (2007)