5-AMINOISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

The 4-Isoxazolecarboxylicacid, 5-amino-, ethyl ester, with the CAS registry number of 34859-64-8, is also known as 5-Amino-4-isoxazolecarboxylic acid ethyl ester and 5-Aminoisoxazole-4-carboxylic acid ethyl ester. It belongs to the product categories of Oxazole; Pharmacetical. This chemical's molecular formula is C₆H₈N₂O₃ and molecular weight is 156.14. What's more, its IUPAC name is Ethyl 5-amino-1, 2-oxazole-4-carboxylate.

Physical properties about 4-Isoxazolecarboxylicacid, 5-amino-, ethyl ester are: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.51; (6)ACD/BCF (pH 7.4): 4.51; (7)ACD/KOC (pH 5.5): 102.35; (8)ACD/KOC (pH 7.4): 102.35; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.57 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 37.28 cm³; (15)Molar Volume: 122.1 cm³; (16)Polarizability: 14.78×10^-24 cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.278 g/cm³; (19)Flash Point: 128.2 °C; (20)Enthalpy of Vaporization: 52.76 kJ/mol; (21)Boiling Point: 288.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00235 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Ethyl 5-N, N-dimethylaminomethyleneaminoisoxazole-4-carboxylate. The reaction time is 15 minutes. The yield is about 93 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c(onc1)N
(2) InChI: InChI=1/C6H8N2O3/c1-2-10-6(9)4-3-8-11-5(4)7/h3H,2,7H2,1H3
(3) InChIKey: HKXQLDZBVOTKEJ-UHFFFAOYAE