1-(2,6-dimethylpyridin-4-yl)ethan-1-one

• ChemBase ID: 247224
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(C(=O)C)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)C
• InChI: InChI=1S/C9H11NO/c1-6-4-9(8(3)11)5-7(2)10-6/h4-5H,1-3H3
• InChIKey: FLQWILGTHKHWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)ethanone
• Synonyms: 1-(2,6-dimethylpyridin-4-yl)ethan-1-one; 1-(2,6-DIMETHYLPYRIDIN-4-YL)ETHANONE

Database IDs

• CAS Number: 72693-15-3
• MDL Number: MFCD07367302
• PubChem SID: 164303134
• PubChem CID: 13227323

CALCULATED PROPERTIES

• Acid pKa: 15.901789
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53471065
• LogD (pH = 7.4): 0.57541615
• Log P: 0.57596123
• Molar Refractivity: 43.4869 cm^3
• Polarizability: 16.693806 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%; 98%