ETHYL 2-AMINO-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLATE

The 5-Pyrimidinecarboxylicacid, 2-amino-4-(trifluoromethyl)-, ethyl ester, with the CAS registry number 149771-09-5, is also known as 2-Amino-4-trifluoromethylpyrimidine-5-carboxylicacid ethyl ester. This chemical's molecular formula is C₈H₈F₃N₃O₂ and molecular weight is 235.16. What's more, its IUPAC name is ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Physical properties of 5-Pyrimidinecarboxylicacid, 2-amino-4-(trifluoromethyl)-, ethyl ester are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.35; (6)ACD/BCF (pH 7.4): 5.35; (7)ACD/KOC (pH 5.5): 115.57; (8)ACD/KOC (pH 7.4): 115.57; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.32 Å²; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 48.05 cm³; (15)Molar Volume: 166 cm³; (16)Polarizability: 19.05×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.416 g/cm³; (19)Flash Point: 175.6 °C; (20)Enthalpy of Vaporization: 61.31 kJ/mol; (21)Boiling Point: 366.7 °C at 760 mmHg; (22)Vapour Pressure: 1.44E-05 mmHg at 25°C.

Preparation of 5-Pyrimidinecarboxylicacid, 2-amino-4-(trifluoromethyl)-, ethyl ester: this chemical can be prepared by guanidine; acetate and ethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutanoate by heating. This reaction will need reagent EtONa and solvent ethanol with the reaction time of 1 hour. The yield is about 68%.

Uses of 5-Pyrimidinecarboxylicacid, 2-amino-4-(trifluoromethyl)-, ethyl ester: it can be used to produce 2-amino-4-trifluoromethyl-pyrimidine-5-carboxylic acid by heating. It will need reagent KOH and solvent aq. ethanol with the reaction time of 5 hours. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N
(2)InChI: InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
(3)InChIKey: OUACXMUEZBQRBJ-UHFFFAOYSA-N