2-(4-acetylphenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 233664
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17NO4/c1-11(16)12-2-4-13(5-3-12)19-10-14(17)15-6-8-18-9-7-15/h2-5H,6-10H2,1H3
• InChIKey: IEYNXHCBGBVCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-(morpholin-4-yl)ethanone
• Synonyms: 1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanone

Database IDs

• CAS Number: 29942-00-5
• MDL Number: MFCD01429318
• PubChem SID: 164289574
• PubChem CID: 34762

CALCULATED PROPERTIES

• Acid pKa: 16.082153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27311444
• LogD (pH = 7.4): 0.27311444
• Log P: 0.27311444
• Molar Refractivity: 69.6987 cm^3
• Polarizability: 26.991123 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%