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

• ChemBase ID: 45174
• Molecular Formular: C13H12INO3
• Molecular Mass: 357.14375
• Monoisotopic Mass: 356.98619125
• SMILES: c1(c(=O)c(c[nH]c1CO)OCc1ccccc1)I
• Canonical SMILES: OCc1[nH]cc(c(=O)c1I)OCc1ccccc1
• InChI: InChI=1S/C13H12INO3/c14-12-10(7-16)15-6-11(13(12)17)18-8-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,15,17)
• InChIKey: RLGVSLCYFXPQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193076
• PubChem SID: 162049937
• PubChem CID: 45588382

CALCULATED PROPERTIES

• Acid pKa: 6.9447765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9904968
• LogD (pH = 7.4): 1.4747223
• Log P: 2.005076
• Molar Refractivity: 79.6594 cm^3
• Polarizability: 29.593184 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 209 °C; 206-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%