2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 83452
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: [nH]1c(cc(=O)cc1C)C
• Canonical SMILES: Cc1[nH]c(C)cc(=O)c1
• InChI: InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)
• InChIKey: PRAFLUMTYHBEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 2,6-Dimethylpyridin-4-ol; 2,6-dimethyl-1,4-dihydropyridin-4-one

Database IDs

• CAS Number: 13603-44-6
• MDL Number: MFCD00100799; MFCD00956021
• PubChem SID: 162070570
• PubChem CID: 83609

CALCULATED PROPERTIES

• Acid pKa: 13.3054695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67789704
• LogD (pH = 7.4): 0.67789656
• Log P: 0.6778971
• Molar Refractivity: 39.2546 cm^3
• Polarizability: 13.618188 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.314

Product Information

• Purity: 95%; 98%