2,6-diethyl pyridine-2,6-dicarboxylate

• ChemBase ID: 88335
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: n1c(cccc1C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(n1)C(=O)OCC
• InChI: InChI=1S/C11H13NO4/c1-3-15-10(13)8-6-5-7-9(12-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: KTOBUCHVPBPHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl pyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl pyridine-2,6-dicarboxylate
• Synonyms: Diethyl dipicolinate; Diethyl pyridine-1,6-dicarboxylate

Database IDs

• CAS Number: 15658-60-3
• PubChem SID: 162075308
• PubChem CID: 254510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8478296
• LogD (pH = 7.4): 1.8478436
• Log P: 1.8478439
• Molar Refractivity: 56.7049 cm^3
• Polarizability: 22.02558 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44°C
• Boiling Point: 188°C

Safety Information

• Storage Warning: Irritant