6-phenylmorpholin-3-one

• ChemBase ID: 807659
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(=O)COC(CN1)c1ccccc1
• Canonical SMILES: O=C1NCC(OC1)c1ccccc1
• InChI: InChI=1S/C10H11NO2/c12-10-7-13-9(6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• InChIKey: RTQVWPLQBMKYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylmorpholin-3-one
• IUPAC Traditional name: 6-phenylmorpholin-3-one
• Synonyms: 6-PHENYLMORPHOLIN-3-ONE

Database IDs

• CAS Number: 5493-95-8

CALCULATED PROPERTIES

• Acid pKa: 12.903054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63198143
• LogD (pH = 7.4): 0.63198024
• Log P: 0.63198143
• Molar Refractivity: 48.1298 cm^3
• Polarizability: 18.86251 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%