1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 234515
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(cc(C(=O)C)ccc1OC)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1CN1CCOCC1)C(=O)C
• InChI: InChI=1S/C14H19NO3/c1-11(16)12-3-4-14(17-2)13(9-12)10-15-5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: KAPLNQBKFJMRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD00607779
• PubChem SID: 164290425
• PubChem CID: 789771

CALCULATED PROPERTIES

• Acid pKa: 16.243011
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9185254
• LogD (pH = 7.4): 1.0933646
• Log P: 1.0961183
• Molar Refractivity: 70.5412 cm^3
• Polarizability: 27.27303 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%