DIPICOLINIC ACID N-OXIDE

The 2,6-Pyridinedicarboxylicacid, 1-oxide, with the CAS registry number 15905-16-5, is also known as Pyridine-2,6-dicarboxylic acid 1-oxide. Its EINECS number is 240-043-4. This chemical's molecular formula is C₇H₅NO₅ and molecular weight is 183.12. What's more, its IUPAC name is 1-oxidopyridin-1-ium-2,6-dicarboxylic acid.

Physical properties of 2,6-Pyridinedicarboxylicacid, 1-oxide are: (1)ACD/LogP: -1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.91; (4)ACD/LogD (pH 7.4): -5.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.71 Å²; (13)Index of Refraction: 1.628 ; (14)Molar Refractivity: 40.46 cm³; (15)Molar Volume: 113.9 cm³; (16)Polarizability: 16.04×10^-24cm³; (17)Surface Tension: 72.3 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 343.7 °C; (20)Enthalpy of Vaporization: 99.96 kJ/mol; (21)Boiling Point: 644.8 °C at 760 mmHg; (22)Vapour Pressure: 1.67E-17 mmHg at 25°C.

Preparation of 2,6-Pyridinedicarboxylicacid, 1-oxide: this chemical can be prepared by pyridine-2,6-dicarboxylic acid at the temperature of 100 °C. This reaction will need reagents H₂O₂, AcOH with the reaction time of 6 hours. The yield is about 60%.

Uses of 2,6-Pyridinedicarboxylicacid, 1-oxide: it can be used to produce (1'R,2'S)-2,6-bis<2-(1-hydroxy-1-phenyl)propylaminocarbonyl>pyridine N-oxide by heating. It will need reagents BrCCl₃, PPh₃ and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 38%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=[N+](C(=C1)C(=O)O)[O-])C(=O)O
(2)InChI: InChI=1S/C7H5NO5/c9-6(10)4-2-1-3-5(7(11)12)8(4)13/h1-3H,(H,9,10)(H,11,12)
(3)InChIKey: JWCYHGVYVDMHQT-UHFFFAOYSA-N