1-(pyridin-3-yl)pentane-1,3-dione

• ChemBase ID: 236948
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(CC(=O)CC)c1cnccc1
• Canonical SMILES: CCC(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C10H11NO2/c1-2-9(12)6-10(13)8-4-3-5-11-7-8/h3-5,7H,2,6H2,1H3
• InChIKey: LKKOIDNJVDVBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)pentane-1,3-dione
• IUPAC Traditional name: 1-(pyridin-3-yl)pentane-1,3-dione
• Synonyms: 1-(pyridin-3-yl)pentane-1,3-dione

Database IDs

• MDL Number: MFCD11185141
• PubChem SID: 164292858
• PubChem CID: 28896325

CALCULATED PROPERTIES

• Acid pKa: 8.569744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2350078
• LogD (pH = 7.4): 1.2071977
• Log P: 1.2356107
• Molar Refractivity: 48.826 cm^3
• Polarizability: 18.766033 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%