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Ethyl-4-methylpyrimidine-5-carboxylate

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Name

Ethyl-4-methylpyrimidine-5-carboxylate

EINECS N/A
CAS No. 110960-73-1 Density 1.133 g/cm3
PSA 52.08000 LogP 0.96170
Solubility N/A Melting Point N/A
Formula C8H10N2O2 Boiling Point 251.2 °C at 760 mmHg
Molecular Weight 166.18 Flash Point 105.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 110960-73-1 (ETHYL-4-METHYL PYRIMIDINE-5-CARBOXYLATE) Hazard Symbols N/A
Synonyms

ETHYL-4-METHYL PYRIMIDINE-5-CARBOXYLATE;4-Methylpyrimidine-5-carboxylic acid ethyl ester;5-PyriMidinecarboxylic acid, 4-Methyl-, ethyl ester

 

Ethyl-4-methylpyrimidine-5-carboxylate 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%.

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

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