1-ethyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 113728
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1(=O)n(c(cc(c1)O)C)CC
• Canonical SMILES: CCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C8H11NO2/c1-3-9-6(2)4-7(10)5-8(9)11/h4-5,10H,3H2,1-2H3
• InChIKey: ZIIBGHUPSHQDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-hydroxy-6-methylpyridin-2-one
• Synonyms: 1-Ethyl-4-hydroxy-6-methyl-1H-pyridin-2-one

Database IDs

• CAS Number: 61296-13-7
• MDL Number: MFCD01859710
• PubChem SID: 162098959
• PubChem CID: 54680702

CALCULATED PROPERTIES

• Acid pKa: 9.402835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40035078
• LogD (pH = 7.4): 0.39611295
• Log P: 0.40040508
• Molar Refractivity: 45.402 cm^3
• Polarizability: 16.090647 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.803

Product Information

• Purity: 95+%