1-(3-ethylpyridin-2-yl)ethan-1-one

• ChemBase ID: 245619
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(ncccc1CC)C(=O)C
• Canonical SMILES: CCc1cccnc1C(=O)C
• InChI: InChI=1S/C9H11NO/c1-3-8-5-4-6-10-9(8)7(2)11/h4-6H,3H2,1-2H3
• InChIKey: IOYXDXJFCVPYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethylpyridin-2-yl)ethanone
• Synonyms: 1-(3-ethylpyridin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22045875
• PubChem SID: 164301529
• PubChem CID: 69667524

CALCULATED PROPERTIES

• Acid pKa: 15.100518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6548804
• LogD (pH = 7.4): 1.6570338
• Log P: 1.6570613
• Molar Refractivity: 43.5741 cm^3
• Polarizability: 16.77529 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%