1,3-bis(pyridin-3-yl)propane-1,3-dione

• ChemBase ID: 237176
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: C(C(=O)c1cnccc1)C(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)CC(=O)c1cccnc1
• InChI: InChI=1S/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-6,8-9H,7H2
• InChIKey: KFODMJZTQLZQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090050
• PubChem SID: 164293086
• PubChem CID: 226784

CALCULATED PROPERTIES

• Acid pKa: 8.809869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7412772
• LogD (pH = 7.4): 0.7254384
• Log P: 0.74201596
• Molar Refractivity: 62.3082 cm^3
• Polarizability: 23.75851 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%