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

• ChemBase ID: 248747
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=O)(C(C)(C)C)Cc1cnccc1
• Canonical SMILES: O=C(C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C11H15NO/c1-11(2,3)10(13)7-9-5-4-6-12-8-9/h4-6,8H,7H2,1-3H3
• InChIKey: WLHJJJIIBZZBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16786215
• PubChem SID: 164304657
• PubChem CID: 12999595

CALCULATED PROPERTIES

• Acid pKa: 14.094509
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4398553
• LogD (pH = 7.4): 2.5213113
• Log P: 2.5224836
• Molar Refractivity: 52.4622 cm^3
• Polarizability: 20.552034 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%