1-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 118676
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c(cc(=O)cc1C)C)c1cc(O)ccc1
• Canonical SMILES: O=c1cc(C)n(c(c1)C)c1cccc(c1)O
• InChI: InChI=1S/C13H13NO2/c1-9-6-13(16)7-10(2)14(9)11-4-3-5-12(15)8-11/h3-8,15H,1-2H3
• InChIKey: TYARIDJPUOKTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-2,6-dimethylpyridin-4-one
• Synonyms: 1-(3-hydroxyphenyl)-2,6-dimethylpyridin-4(1H)-one

Database IDs

• CAS Number: 823176-21-2
• MDL Number: MFCD06496382
• PubChem SID: 162099225
• PubChem CID: 4736861

CALCULATED PROPERTIES

• Acid pKa: 9.081761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.489489
• LogD (pH = 7.4): 2.4901376
• Log P: 2.4991665
• Molar Refractivity: 67.0287 cm^3
• Polarizability: 23.815464 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.543

Product Information

• Purity: 95+%