5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 80378
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(cc(c2ccc(cc2)O)ccc1=O)C
• Canonical SMILES: Oc1ccc(cc1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C12H11NO2/c1-13-8-10(4-7-12(13)15)9-2-5-11(14)6-3-9/h2-8,14H,1H3
• InChIKey: LERPMWZXNWLARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-1-methylpyridin-2-one
• Synonyms: 5-(4-Hydroxyphenyl)-1-methylpyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09907665
• PubChem SID: 162067498
• PubChem CID: 44118836

CALCULATED PROPERTIES

• Acid pKa: 9.3595295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4528116
• LogD (pH = 7.4): 1.4481584
• Log P: 1.4528712
• Molar Refractivity: 59.2999 cm^3
• Polarizability: 22.045012 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant