ETHYL-4-METHYL PYRIMIDINE-5-CARBOXYLATE

The Ethyl-4-methylpyrimidine-5-carboxylate is an organic compound with the formula C₈H₁₀N₂O₂. The systematic name of this chemical is ethyl 4-methylpyrimidine-5-carboxylate. With the CAS registry number 110960-73-1, it is also named as 5-Pyrimidinecarboxylic acid, 4-methyl-, ethyl ester.

Physical properties about Ethyl-4-methylpyrimidine-5-carboxylate are: (1)ACD/LogP: 1.00; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 3.39; (5)ACD/BCF (pH 7.4): 3.39; (6)ACD/KOC (pH 5.5): 83.45; (7)ACD/KOC (pH 7.4): 83.45; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.08 Å²; (11)Index of Refraction: 1.507; (12)Molar Refractivity: 43.66 cm³; (13)Molar Volume: 146.5 cm³; (14)Polarizability: 17.31×10^-24cm³; (15)Surface Tension: 44.1 dyne/cm; (16)Density: 1.133 g/cm³; (17)Flash Point: 105.7 °C; (18)Enthalpy of Vaporization: 48.85 kJ/mol; (19)Boiling Point: 251.2 °C at 760 mmHg; (20)Vapour Pressure: 0.0208 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-acetyl-3-ethoxy-acrylic acid ethyl ester and acetic acid; formamidine salt. This reaction will need reagent NaOEt and solvent ethanol. The reaction time is 60 min with reaction temperature of 0 °C. The yield is about 36%.

Uses of Ethyl-4-methylpyrimidine-5-carboxylate: it can be used to produce ethoxycarbonyl-4 methyl-3 phenyl-1 pyrazole and 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester by heating. It will need reagent cc HCl and solvent methanol, H₂O with reaction time of 7 hours. The yield is about 11%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ncncc1C(=O)OCC
(2)InChI: InChI=1/C8H10N2O2/c1-3-12-8(11)7-4-9-5-10-6(7)2/h4-5H,3H2,1-2H3
(3)InChIKey: VVZGEVKJTLFQQS-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H10N2O2/c1-3-12-8(11)7-4-9-5-10-6(7)2/h4-5H,3H2,1-2H3
(5)Std. InChIKey: VVZGEVKJTLFQQS-UHFFFAOYSA-N