1,4-diethyl 2-(pyridine-3-carbonyl)butanedioate

• ChemBase ID: 168562
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: c1cncc(c1)C(=O)C(CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccnc1)CC(=O)OCC
• InChI: InChI=1S/C14H17NO5/c1-3-19-12(16)8-11(14(18)20-4-2)13(17)10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3
• InChIKey: QXXITRIGTFCJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-(pyridine-3-carbonyl)butanedioate
• IUPAC Traditional name: 1,4-diethyl 2-(pyridine-3-carbonyl)butanedioate
• Synonyms: 2-(3-Pyridinylcarbonyl)butanedioic Acid 1,4-Diethyl Ester; Diethyl 2-(Pyridin-3-ylcarbonyl)succinate; Ethyl β-Ethoxycarbonyl-γ-oxo-3-pyridinebutyrate

Database IDs

• CAS Number: 54109-95-4
• PubChem SID: 162262694
• PubChem CID: 45039205

CALCULATED PROPERTIES

• Acid pKa: 12.47458
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1045879
• LogD (pH = 7.4): 1.1114084
• Log P: 0.87816656
• Molar Refractivity: 70.5243 cm^3
• Polarizability: 27.658133 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Colourless Oil
• Boiling Point: 154-156°C @0.7mmHg