1,3,5-tris(pyridin-3-yl)pentane-1,5-dione

• ChemBase ID: 179022
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: c1(C(=O)CC(CC(=O)c2cccnc2)c2cccnc2)cnccc1
• Canonical SMILES: O=C(c1cccnc1)CC(c1cccnc1)CC(=O)c1cccnc1
• InChI: InChI=1S/C20H17N3O2/c24-19(16-5-2-8-22-13-16)10-18(15-4-1-7-21-12-15)11-20(25)17-6-3-9-23-14-17/h1-9,12-14,18H,10-11H2
• InChIKey: QJZCWKXSMMCGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(pyridin-3-yl)pentane-1,5-dione
• IUPAC Traditional name: 1,3,5-tris(pyridin-3-yl)pentane-1,5-dione
• Synonyms: 1,3,5-Tri-3-pyridinyl-1,5-pentanedione; 1,3,5-Tris(3-pyridyl)pentane-1,5-dione; 1,3,5-Tri(3-pyridyl)-1,5-pentanoate

Database IDs

• CAS Number: 94678-45-2
• PubChem SID: 164234932
• PubChem CID: 12104848

CALCULATED PROPERTIES

• Acid pKa: 12.758693
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2200822
• LogD (pH = 7.4): 1.3209338
• Log P: 1.3223696
• Molar Refractivity: 93.9451 cm^3
• Polarizability: 36.13334 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T821100

It is used as scintillation solutes.

REFERENCES

• Kisaki, T., et al.: Phytochemistry, 7, 323 (1968)
• Dwoskin, L., et al.: Eur. J. Pharma., 276, 195 (1968)