1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester
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1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester
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CAS No:
144689-94-1
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Formula:
C12H18N2O4
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Chemical Name:
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester
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Synonyms:
1H-Imidazole-4,5-dicarboxylic acid,2-propyl-,4,5-diethyl ester;1H-Imidazole-4,5-dicarboxylic acid,2-propyl-,diethyl ester;Diethyl 2-propylimidazole-4,5-dicarboxylate;Diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
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CAS No:
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester Basic Attributes
254.28
254.28
1592732-453-0
DTXSID30437764
2933290090
Characteristics
81.3
2.4
1.160±0.06 g/cm3(Predicted)
83-85 °C
400.9±25.0 °C(Predicted)
178.7±25.7 °C
1.520
0mmHg at 25°C
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, 4,5-diethyl ester Use and Manufacturing
(48 mmol) of 2-n-propylimidazole-4, 5-dicarboxylic acid synthesized in Example 3 and 152 ml of ethanol were placed in a four-necked flask and 20.22 g (165 mmol) of thionyl chloride was added at a liquid temperature of 8 ° C. or lower 0.91 g (51 mmol) of water was added after 1 hour and 40 minutes so that the reaction solution was cooled to room temperature and the reaction solution was heated to reflux for 5 hours (liquid temperature: 74 to 79 ° C.) Then, the precipitated inorganic salt was removed by filtration. The filtrate was concentrated, and then 50 ml of ethyl acetate and 60 ml of saturated aqueous sodium bicarbonate were added. The mixture was partitioned, and the aqueous layer was added with sodium bicarbonate until pH = 7 and 20 ml of ethyl acetate The organic layer was combined, dried over magnesium sulphate, filtered, and the filtrate was concentrated to give crude product of the target compound 13.06 g of ethyl acetate and 1.07 g of ethanol were added to the crude product, followed by concentration and crystallization until the weight of the product became 14.5 g, followed by filtration and drying under vacuum at 50 ° C. to obtain the objective compound (First crystal) of 2-n-propylimidazole-4, 5-dicarboxylic acid diethyl ester was obtained in the same manner as in Example 1. The recrystallization mother liquor was repeated and recrystallized to obtain the target compound up to the third crystal HPLC yield was 9.50 g (yield: 77percent), and the HPLC purity was found to be from the first crystal to the third crystal (99.7percent of the first crystal, 99.7percent of the second crystal, 99.0percent of the third crystal, and 99.0percent of the third crystal).To a solution of anhydrous propanol (20 mL), butyramide hydrochloride (4.0 g, 0.0326 mol) and pyridine (4.8 g, 0.07 mol) were added and at room temperature a solution of bis Ethyl acetate (8.0 g, 0.036 mol) dropwise for about 20 min. After the addition was completed, the mixture was stirred at room temperature for 1.5 h and then warmed to reflux for 6 h. After the reaction was completed, about 2/3 of the solvent was distilled off under reduced pressure, Then, 40 mL of water was added and stirred to precipitate a large amount of white solid, which was filtered and dried to give imidazole diester (7.4 g, yield: 80percent) as a solid powdery compound of the formula II (Calculated as diethyl α-chlorooxaloacetate)
This product is an intermediate of the antihypertensive drug Olmesartan
Computed Properties
Molecular Weight:254.28
XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:8
Exact Mass:254.12665706
Monoisotopic Mass:254.12665706
Topological Polar Surface Area:81.3
Heavy Atom Count:18
Complexity:296
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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