3,3-dimethyl-1-(pyridin-4-yl)butan-2-one

• ChemBase ID: 246550
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=O)(C(C)(C)C)Cc1ccncc1
• Canonical SMILES: O=C(C(C)(C)C)Cc1ccncc1
• InChI: InChI=1S/C11H15NO/c1-11(2,3)10(13)8-9-4-6-12-7-5-9/h4-7H,8H2,1-3H3
• InChIKey: LHLKBBIYRNFVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(pyridin-4-yl)butan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(pyridin-4-yl)butan-2-one
• Synonyms: 3,3-dimethyl-1-(pyridin-4-yl)butan-2-one

Database IDs

• MDL Number: MFCD16786374
• PubChem SID: 164302460
• PubChem CID: 238313

CALCULATED PROPERTIES

• Acid pKa: 14.403223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4087055
• LogD (pH = 7.4): 2.5207915
• Log P: 2.5224836
• Molar Refractivity: 52.4622 cm^3
• Polarizability: 20.55183 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%