4,5,6,7-TETRAHYDRO-ISOXAZOLO[4,5-C]PYRIDINE

The Isoxazolo[4,5-c]pyridine,4,5,6,7-tetrahydro-, with the CAS registry number 253682-42-7, is also known as 4,5,6,7-Tetrahydro-isoxazolo[4,5-c]pyridine. This chemical's molecular formula is C₆H₈N₂O and molecular weight is 124.1405. What's more, its systematic name is 4,5,6,7-Tetrahydro[1,2]oxazolo[4,5-c]pyridine.

Physical properties about this chemical are: (1)ACD/LogP: -0.64; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -1; (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): 2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.06 Å²; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 32.166 cm³; (15)Molar Volume: 108.314 cm³; (16)Polarizability: 12.752×10^-24cm³; (17)Surface Tension: 41.212 dyne/cm; (18)Density: 1.146 g/cm³; (19)Flash Point: 112.329 °C; (20)Enthalpy of Vaporization: 49.989 kJ/mol; (21)Boiling Point: 262.124 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25 °C.

Uses of Isoxazolo[4,5-c]pyridine,4,5,6,7-tetrahydro: it is used to react with (2R*,3S*)-2-(2,4-Difluorophenyl)-3-methyl-2-[(1H-1,2,4-triazol-1-yl)methyl]oxirane to produce 2-(2,4-Difluoro-phenyl)-3-(6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)-1-[1,2,4]triazol-1-yl-butan-2-ol. The reaction occurs with solvent Ethanol. This reaction will occur at temperature of 85 °C for 24 hours. The yield is 35 %.

You can still convert the following datas into molecular structure:
(1) SMILES: n1oc2c(c1)CNCC2
(2) InChI: InChI=1/C6H8N2O/c1-2-7-3-5-4-8-9-6(1)5/h4,7H,1-3H2
(3) InChIKey: YIGDNAMSWMGZNW-UHFFFAOYAT