4-benzyl-2-hydroxymorpholin-3-one

• ChemBase ID: 807647
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C1(=O)C(OCCN1Cc1ccccc1)O
• Canonical SMILES: OC1OCCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C11H13NO3/c13-10-11(14)15-7-6-12(10)8-9-4-2-1-3-5-9/h1-5,11,14H,6-8H2
• InChIKey: CAGSEMPCDRYWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-hydroxymorpholin-3-one
• IUPAC Traditional name: 4-benzyl-2-hydroxymorpholin-3-one
• Synonyms: 4-BENZYL-2-HYDROXY-MORPHOLIN-3-ONE

Database IDs

• CAS Number: 287930-73-8

CALCULATED PROPERTIES

• Acid pKa: 10.4078455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5071454
• LogD (pH = 7.4): 0.5067249
• Log P: 0.50715077
• Molar Refractivity: 54.5547 cm^3
• Polarizability: 21.34399 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%