1,3-diethyl 2-[2-(pyridin-4-yl)ethyl]propanedioate

• ChemBase ID: 87120
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: O=C(C(C(=O)OCC)CCc1ccncc1)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCc1ccncc1
• InChI: InChI=1S/C14H19NO4/c1-3-18-13(16)12(14(17)19-4-2)6-5-11-7-9-15-10-8-11/h7-10,12H,3-6H2,1-2H3
• InChIKey: OCZLLKTXONXXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[2-(pyridin-4-yl)ethyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[2-(pyridin-4-yl)ethyl]propanedioate
• Synonyms: diethyl 2-[2-(4-pyridyl)ethyl]malonate

Database IDs

• MDL Number: MFCD00110673
• PubChem SID: 162074236
• PubChem CID: 2801722

CALCULATED PROPERTIES

• Acid pKa: 8.1224575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9048109
• LogD (pH = 7.4): 1.9460392
• Log P: 2.022542
• Molar Refractivity: 69.7378 cm^3
• Polarizability: 27.557547 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true