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

• ChemBase ID: 252426
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2cc(C(=O)C)ccc2)CCOCC1
• Canonical SMILES: CC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C12H15NO2/c1-10(14)11-3-2-4-12(9-11)13-5-7-15-8-6-13/h2-4,9H,5-8H2,1H3
• InChIKey: WXDCDRGCTJHTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59695-23-7
• MDL Number: MFCD06740093
• PubChem SID: 164308336
• PubChem CID: 7148650

CALCULATED PROPERTIES

• Acid pKa: 16.128859
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4204336
• LogD (pH = 7.4): 1.4204367
• Log P: 1.4204367
• Molar Refractivity: 59.9639 cm^3
• Polarizability: 22.529613 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%