6-[2-ethoxyphenoxy(2H2)methyl](5,5,6-2H3)morpholin-3-one

• ChemBase ID: 176066
• 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-ethoxyphenoxy(^2H₂)methyl](5,5,6-^2H₃)morpholin-3-one
• IUPAC Traditional name: 6-[2-ethoxyphenoxy(^2H₂)methyl](5,5,6-^2H₃)morpholin-3-one
• Synonyms: 6-[(2-Ethoxyphenoxy)methyl]-3-morpholinone-d5; ICI 69322-d5; 5-Oxo Viloxazine-d5

Database IDs

• PubChem SID: 164231976
• PubChem CID: 71751390

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: 25.778091 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O867202

Labelled 5-Oxo Viloxazine (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)