1-(pyridin-4-yl)butane-1,3-dione

• ChemBase ID: 267771
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=O)(CC(=O)C)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)CC(=O)C
• InChI: InChI=1S/C9H9NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5H,6H2,1H3
• InChIKey: BZZPMCZQQJWNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(pyridin-4-yl)butane-1,3-dione
• Synonyms: 1-(pyridin-4-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD07438022
• PubChem SID: 164323681
• PubChem CID: 12418330

CALCULATED PROPERTIES

• Acid pKa: 8.535825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5334236
• LogD (pH = 7.4): 0.50440794
• Log P: 0.5350749
• Molar Refractivity: 44.1991 cm^3
• Polarizability: 16.92896 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%