1-(3-ethylpyridin-4-yl)ethan-1-one

• ChemBase ID: 245169
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(C(=O)C)c(cncc1)CC
• Canonical SMILES: CCc1cnccc1C(=O)C
• InChI: InChI=1S/C9H11NO/c1-3-8-6-10-5-4-9(8)7(2)11/h4-6H,3H2,1-2H3
• InChIKey: DASXLYSUTRIHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethylpyridin-4-yl)ethanone
• Synonyms: 1-(3-ethylpyridin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18384681
• PubChem SID: 164301079
• PubChem CID: 14863277

CALCULATED PROPERTIES

• Acid pKa: 15.90391
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.266685
• LogD (pH = 7.4): 1.2711536
• Log P: 1.2712109
• Molar Refractivity: 43.9461 cm^3
• Polarizability: 16.770489 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.508

Product Information

• Purity: 95%