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

• ChemBase ID: 235011
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(cn(c(cc1=O)CO)C)OCc1ccccc1
• Canonical SMILES: OCc1cc(=O)c(cn1C)OCc1ccccc1
• InChI: InChI=1S/C14H15NO3/c1-15-8-14(13(17)7-12(15)9-16)18-10-11-5-3-2-4-6-11/h2-8,16H,9-10H2,1H3
• InChIKey: GFQLQRPYXFWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(hydroxymethyl)-1-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-2-(hydroxymethyl)-1-methylpyridin-4-one
• Synonyms: 5-(benzyloxy)-2-(hydroxymethyl)-1-methyl-1,4-dihydropyridin-4-one

Database IDs

• MDL Number: MFCD22056356
• PubChem SID: 164290921
• PubChem CID: 13158923

CALCULATED PROPERTIES

• Acid pKa: 14.830185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4024376
• LogD (pH = 7.4): 1.4024385
• Log P: 1.4024385
• Molar Refractivity: 71.6051 cm^3
• Polarizability: 26.365108 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%