5-methyl-6-phenylmorpholin-3-one

• ChemBase ID: 127403
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C1NC(C(OC1)c1ccccc1)C
• Canonical SMILES: CC1NC(=O)COC1c1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)
• InChIKey: UJEPHPADGSWWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-phenylmorpholin-3-one
• IUPAC Traditional name: fenmetramide
• Synonyms: Fenmetramide

Database IDs

• CAS Number: 5588-29-4
• PubChem SID: 162221724
• PubChem CID: 21789
• Chemspider ID: 20479
• KEGG ID: D04153
• Unique Ingredient Identifier: WCH9HW127L
• Wikipedia Title: Fenmetramide

CALCULATED PROPERTIES

• Acid pKa: 12.453778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0485564
• LogD (pH = 7.4): 1.0485531
• Log P: 1.0485564
• Molar Refractivity: 52.5486 cm^3
• Polarizability: 20.701708 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true