5-(4-methoxyphenyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 291973
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: COc1ccc(cc1)c1c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H11NO2/c1-15-11-5-2-9(3-6-11)10-4-7-12(14)13-8-10/h2-8H,1H3,(H,13,14)
• InChIKey: CHDTWSPLGKBXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1H-pyridin-2-one
• Synonyms: 5-(4-Methoxyphenyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 53242-51-6
• MDL Number: MFCD11876650
• PubChem SID: 180677504
• PubChem CID: 20081497

CALCULATED PROPERTIES

• Acid pKa: 11.248189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3750886
• LogD (pH = 7.4): 1.3750347
• Log P: 1.3750892
• Molar Refractivity: 58.8855 cm^3
• Polarizability: 22.117212 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%