3,5-diethyl pyridine-3,5-dicarboxylate

• ChemBase ID: 796619
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: n1cc(cc(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)C(=O)OCC
• InChI: InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-9(7-12-6-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: PGGQCHVPWSXPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl pyridine-3,5-dicarboxylate
• Synonyms: Diethyl pyridine-3,5-dicarboxylate

Database IDs

• CAS Number: 4591-56-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4761124
• LogD (pH = 7.4): 1.4761429
• Log P: 1.4761432
• Molar Refractivity: 57.4489 cm^3
• Polarizability: 22.014324 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%