3-[(4-fluorophenyl)methoxy]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 41860
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: c1(c([nH]ccc1=O)C)OCc1ccc(F)cc1
• Canonical SMILES: Cc1[nH]ccc(=O)c1OCc1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO2/c1-9-13(12(16)6-7-15-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: NRHARJZIGZSOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methoxy]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[(4-fluorophenyl)methoxy]-2-methyl-1H-pyridin-4-one
• Synonyms: 3-(4-Fluorobenzyloxy)-2-methyl-1H-pyridin-4-one; 3-[(4-Fluorobenzyl)oxy]-2-methyl-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD00215663
• PubChem SID: 162046623
• PubChem CID: 2783052

CALCULATED PROPERTIES

• Acid pKa: 9.37346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2088861
• LogD (pH = 7.4): 2.2046304
• Log P: 2.2090025
• Molar Refractivity: 64.9831 cm^3
• Polarizability: 23.577784 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 134 °C; 129-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%