ethyl 5-oxo-3,5-bis(pyridin-3-yl)pentanoate

• ChemBase ID: 168707
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1cncc(c1)C(=O)CC(CC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)CC(c1cccnc1)CC(=O)c1cccnc1
• InChI: InChI=1S/C17H18N2O3/c1-2-22-17(21)10-15(13-5-3-7-18-11-13)9-16(20)14-6-4-8-19-12-14/h3-8,11-12,15H,2,9-10H2,1H3
• InChIKey: ZRRJHIINHYHDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-3,5-bis(pyridin-3-yl)pentanoate
• IUPAC Traditional name: ethyl 5-oxo-3,5-bis(pyridin-3-yl)pentanoate
• Synonyms: δ-Oxo-β-3-pyridinyl-3-pyridinepentanoic Acid Ethyl Ester; Ethyl 5-Oxo-3,5-di(3-pyridyl)pentanoate

Database IDs

• CAS Number: 200571-38-6
• PubChem SID: 162262839
• PubChem CID: 15411314

CALCULATED PROPERTIES

• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.994454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1941133
• LogD (pH = 7.4): 1.2871699
• Log P: 1.288505
• Molar Refractivity: 81.8026 cm^3
• Polarizability: 31.836235 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: White Solid
• Melting Point: 68°C