1-benzyl-3-(benzyloxy)-5-iodo-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 50969
• Molecular Formular: C20H18INO2
• Molecular Mass: 431.26689
• Monoisotopic Mass: 431.03822682
• SMILES: c1(c(=O)c(cn(c1C)Cc1ccccc1)I)OCc1ccccc1
• Canonical SMILES: Ic1cn(Cc2ccccc2)c(c(c1=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H18INO2/c1-15-20(24-14-17-10-6-3-7-11-17)19(23)18(21)13-22(15)12-16-8-4-2-5-9-16/h2-11,13H,12,14H2,1H3
• InChIKey: YOEWOYYRJBXOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(benzyloxy)-5-iodo-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 1-benzyl-3-(benzyloxy)-5-iodo-2-methylpyridin-4-one
• Synonyms: 1-Benzyl-3-(benzyloxy)-5-iodo-2-methylpyridin-4(1H)-one 95+%; 1-Benzyl-3-(benzyloxy)-5-iodo-2-methyl-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD14584795
• PubChem SID: 162055732
• PubChem CID: 49757507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.159507
• LogD (pH = 7.4): 5.159507
• Log P: 5.159507
• Molar Refractivity: 108.023 cm^3
• Polarizability: 40.193806 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%