1-(pyridin-2-yl)butane-1,3-dione

• ChemBase ID: 243688
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(CC(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)CC(=O)c1ccccn1
• InChI: InChI=1S/C9H9NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5H,6H2,1H3
• InChIKey: ZKPDXFCMHFRNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(pyridin-2-yl)butane-1,3-dione
• Synonyms: 1-(pyridin-2-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD00922116
• PubChem SID: 164299598
• PubChem CID: 12707221

CALCULATED PROPERTIES

• Acid pKa: 8.40475
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9198199
• LogD (pH = 7.4): 0.87997395
• Log P: 0.9209252
• Molar Refractivity: 43.8271 cm^3
• Polarizability: 16.93377 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%