1-(1-benzofuran-2-yl)-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 246225
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(oc2c(c1)cccc2)C(=O)CCN1CCOCC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)CCN1CCOCC1
• InChI: InChI=1S/C15H17NO3/c17-13(5-6-16-7-9-18-10-8-16)15-11-12-3-1-2-4-14(12)19-15/h1-4,11H,5-10H2
• InChIKey: RJCNFBYURMGJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-2-yl)-3-(morpholin-4-yl)propan-1-one
• Synonyms: 1-(1-benzofuran-2-yl)-3-(morpholin-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD01461070
• PubChem SID: 164302135
• PubChem CID: 567877

CALCULATED PROPERTIES

• Acid pKa: 13.846911
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9058904
• LogD (pH = 7.4): 1.5033185
• Log P: 1.5200286
• Molar Refractivity: 72.3823 cm^3
• Polarizability: 29.148487 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%