1-(pyridin-2-yl)butan-1-one

• ChemBase ID: 270307
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: n1c(C(=O)CCC)cccc1
• Canonical SMILES: CCCC(=O)c1ccccn1
• InChI: InChI=1S/C9H11NO/c1-2-5-9(11)8-6-3-4-7-10-8/h3-4,6-7H,2,5H2,1H3
• InChIKey: IWVHZRXWFIWOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00778319
• PubChem SID: 164326217
• PubChem CID: 556348

CALCULATED PROPERTIES

• Acid pKa: 16.22657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8435014
• LogD (pH = 7.4): 1.8441672
• Log P: 1.8441757
• Molar Refractivity: 43.1598 cm^3
• Polarizability: 16.852573 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%