1-(4-iodophenyl)-3-(morpholin-4-yl)-1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 290112
• Molecular Formular: C15H17IN2O2
• Molecular Mass: 384.21215
• Monoisotopic Mass: 384.03347579
• SMILES: O=C1C(=CCCN1c1ccc(I)cc1)N1CCOCC1
• Canonical SMILES: Ic1ccc(cc1)N1CCC=C(C1=O)N1CCOCC1
• InChI: InChI=1S/C15H17IN2O2/c16-12-3-5-13(6-4-12)18-7-1-2-14(15(18)19)17-8-10-20-11-9-17/h2-6H,1,7-11H2
• InChIKey: UWWMPOYYIGCWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)-3-(morpholin-4-yl)-1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 1-(4-iodophenyl)-3-(morpholin-4-yl)-5,6-dihydropyridin-2-one
• Synonyms: 1-(4-Iodophenyl)-3-morpholino-5,6-dihydropyridin-2(1H)-one

Database IDs

• CAS Number: 473927-69-4
• PubChem SID: 180675643
• PubChem CID: 22240453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1142824
• LogD (pH = 7.4): 2.1146464
• Log P: 2.1146512
• Molar Refractivity: 88.7577 cm^3
• Polarizability: 33.356857 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%