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

• ChemBase ID: 243687
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(CC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-4,6H,5H2,1H3
• InChIKey: OVPXWZQQDUKDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3594-37-4
• MDL Number: MFCD02010841
• PubChem SID: 164299597
• PubChem CID: 300160

CALCULATED PROPERTIES

• Acid pKa: 8.487082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53440374
• LogD (pH = 7.4): 0.50093424
• Log P: 0.5350749
• Molar Refractivity: 44.1991 cm^3
• Polarizability: 16.928917 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%; 95+%