2,3-diethyl pyridine-2,3-dicarboxylate

• ChemBase ID: 43661
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(C(=O)OCC)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncccc1C(=O)OCC
• InChI: InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-12-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: LIVYVINPLCASPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl pyridine-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl pyridine-2,3-dicarboxylate
• Synonyms: Diethyl 2,3-pyridinedicarboxylate; Diethyl pyridine-2,3-dicarboxylate

Database IDs

• CAS Number: 2050-22-8
• MDL Number: MFCD08689697
• PubChem SID: 162048424
• PubChem CID: 10889517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6619862
• LogD (pH = 7.4): 1.6619935
• Log P: 1.6619935
• Molar Refractivity: 57.0769 cm^3
• Polarizability: 22.022594 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 280-285°C
• Density: 1.16
• Refractive Index: 1.49

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%