1-(4-tert-butylpyridin-2-yl)ethan-1-one

• ChemBase ID: 802238
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=O)(C)c1nccc(c1)C(C)(C)C
• Canonical SMILES: CC(=O)c1nccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H15NO/c1-8(13)10-7-9(5-6-12-10)11(2,3)4/h5-7H,1-4H3
• InChIKey: MICFULKXEILLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-tert-butylpyridin-2-yl)ethanone
• Synonyms: 1-(4-TERT-BUTYLPYRIDIN-2-YL)ETHAN-1-ONE

Database IDs

• CAS Number: 41225-63-2

CALCULATED PROPERTIES

• Acid pKa: 14.995405
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2417796
• LogD (pH = 7.4): 2.244098
• Log P: 2.2441275
• Molar Refractivity: 52.5978 cm^3
• Polarizability: 20.458889 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%