2,3-Pyridinedicarboxylicacid, 2,3-diethyl ester (2050-22-8)

The Diethyl pyridine-2,3-dicarboxylate, with the CAS registry number 2050-22-8, is also called 2,3-pyridinedicarboxylic acid, diethyl ester. And the molecular formula of the chemical is C₁₁H₁₃NO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.69; (6)ACD/BCF (pH 7.4): 4.69; (7)ACD/KOC (pH 5.5): 105.27; (8)ACD/KOC (pH 7.4): 105.27; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.49 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 57.15 cm³; (15)Molar Volume: 191.4 cm³; (16)Polarizability: 22.65×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.165 g/cm³; (19)Flash Point: 132.7 °C; (20)Enthalpy of Vaporization: 53.56 kJ/mol; (21)Boiling Point: 295.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00149 mmHg at 25°C.

Preparation of Diethyl pyridine-2,3-dicarboxylate: This chemical can be prepared by pyridine-2,3-dicarboxylic acid and ethanol. The reaction will need reagent conc. H₂SO₄, and the menstruum benzene. The reaction time is 16 hours with heating, and the yield is about 70%. 

Uses of Diethyl pyridine-2,3-dicarboxylate: It can react with 2-formyl-nicotinic acid ethyl ester to produce pyridine-2,3-dicarbaldehyde. This reaction will need reagent diisobutyl aluminum hydride, and the menstruum hexane and toluene. The reaction time is 20 minutes with temperature of -70°C, and the yield is about 16.5%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1ncccc1C(=O)OCC
(2)InChI: InChI=1/C11H13NO4/c1-3-15-10(13)8-6-5-7-12-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
(3)InChIKey: LIVYVINPLCASPD-UHFFFAOYAH