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

• ChemBase ID: 50722
• Molecular Formular: C13H12INO2
• Molecular Mass: 341.14435
• Monoisotopic Mass: 340.99127663
• SMILES: c1(c(=O)c(c[nH]c1C)I)OCc1ccccc1
• Canonical SMILES: O=c1c(I)c[nH]c(c1OCc1ccccc1)C
• InChI: InChI=1S/C13H12INO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: BQVRALHFEDYCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-iodo-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(benzyloxy)-5-iodo-2-methyl-1H-pyridin-4-one
• Synonyms: 3-(Benzyloxy)-5-iodo-2-methyl-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD14581638
• PubChem SID: 162055485
• PubChem CID: 45588424

CALCULATED PROPERTIES

• Acid pKa: 8.204676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0511703
• LogD (pH = 7.4): 2.9919658
• Log P: 3.051986
• Molar Refractivity: 78.1157 cm^3
• Polarizability: 28.895329 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%