1-(2,6-dimethylpyridin-3-yl)ethan-1-one

• ChemBase ID: 159343
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1c(nc(c(c1)C(=O)C)C)C
• Canonical SMILES: Cc1ccc(c(n1)C)C(=O)C
• InChI: InChI=1S/C9H11NO/c1-6-4-5-9(8(3)11)7(2)10-6/h4-5H,1-3H3
• InChIKey: QICFGQJIWDJROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-3-yl)ethanone
• Synonyms: 1-(2,6-Dimethyl-3-pyridinyl)ethanone; 2,6-Dimethyl-3-pyridyl Methyl Ketone; 1-(2,6-Dimethylpyridin-3-yl)ethanone; 2,6-Dimethyl-3-acetylpyridine; 3-Acetyl-2,6-lutidine; 1-(2,6-dimethylpyridin-3-yl)ethan-1-one

Database IDs

• CAS Number: 1721-25-1
• MDL Number: MFCD09809062
• PubChem SID: 162253478
• PubChem CID: 13328107

CALCULATED PROPERTIES

• Acid pKa: 15.900696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2832162
• LogD (pH = 7.4): 0.5706708
• Log P: 0.57596123
• Molar Refractivity: 43.4869 cm^3
• Polarizability: 16.69394 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%

DETAILS

Toronto Research Chemicals - A185500

A tri-substotuted pryidine derivative used in the preparation of histamine H3 antagonists.