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

• ChemBase ID: 41856
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(c([nH]ccc1=O)C)OCc1ccccc1
• Canonical SMILES: O=c1cc[nH]c(c1OCc1ccccc1)C
• InChI: InChI=1S/C13H13NO2/c1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15)
• InChIKey: WBKGCSWOAILTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61160-18-7
• MDL Number: MFCD00215656
• PubChem SID: 162046619
• PubChem CID: 2726416

CALCULATED PROPERTIES

• Acid pKa: 9.37346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0661843
• LogD (pH = 7.4): 2.0619283
• Log P: 2.0663006
• Molar Refractivity: 64.7667 cm^3
• Polarizability: 23.902607 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%