6-(2-ethoxyphenoxymethyl)morpholin-3-one

• ChemBase ID: 176065
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1cccc(c1OCC)OCC1CNC(=O)CO1
• Canonical SMILES: CCOc1ccccc1OCC1CNC(=O)CO1
• InChI: InChI=1S/C13H17NO4/c1-2-16-11-5-3-4-6-12(11)18-8-10-7-14-13(15)9-17-10/h3-6,10H,2,7-9H2,1H3,(H,14,15)
• InChIKey: SLTGTEZJMITYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-ethoxyphenoxymethyl)morpholin-3-one
• IUPAC Traditional name: 6-(2-ethoxyphenoxymethyl)morpholin-3-one
• Synonyms: 6-[(2-Ethoxyphenoxy)methyl]-3-morpholinone; ICI 69322; 5-Oxo Viloxazine

Database IDs

• CAS Number: 56305-61-4
• PubChem SID: 164231975
• PubChem CID: 68215123

CALCULATED PROPERTIES

• Acid pKa: 12.697229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7506946
• LogD (pH = 7.4): 0.75069267
• Log P: 0.75069463
• Molar Refractivity: 65.2812 cm^3
• Polarizability: 25.777357 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O867200

5-Oxo Viloxazine is a metabolite of Viloxazine (V312440).

REFERENCES

• Case, D.E., et al.: Xenobiotica, 5, 83 (1975)
• Blackburn, Thomas P., et al.: Eur. J. Pharmacol., 52, 367 (1975)