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| CAS No.: | 110960-73-1 |
|---|---|
| Name: | ETHYL-4-METHYL PYRIMIDINE-5-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C8H10N2O2 |
| Molecular Weight: | 166.18 |
| Synonyms: | ETHYL-4-METHYL PYRIMIDINE-5-CARBOXYLATE;4-Methylpyrimidine-5-carboxylic acid ethyl ester;5-PyriMidinecarboxylic acid, 4-Methyl-, ethyl ester |
| Density: | 1.133 g/cm3 |
| Boiling Point: | 251.2 °C at 760 mmHg |
| Flash Point: | 105.7 °C |
| PSA: | 52.08000 |
| LogP: | 0.96170 |
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Specification
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%.
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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%.
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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