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Cas Database |
| Name |
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-imidazole-5-carboxylate |
EINECS | 1592732-453-0 |
| CAS No. | 144689-93-0 | Density | 1.131 g/cm3 |
| PSA | 75.21000 | LogP | 1.76630 |
| Solubility | N/A | Melting Point |
98-100°C |
| Formula | C12H20N2O3 | Boiling Point | 456.2 °C at 760 mmHg |
| Molecular Weight | 240.302 | Flash Point | 229.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1H-Imidazole-4-carboxylicacid, 5-(1-hydroxy-1-methylethyl)-2-propyl-, ethyl ester (9CI);2-Propyl-5-(1-hydroxy-1-methylethyl)-3H-imidazole-4-carboxylic acid ethyl ester; |
Article Data | 10 |
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-imidazole-5-carboxylate Synthetic route
- 74-83-9
methyl bromide
- 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| With iodine; magnesium In dichloromethane at 15 - 25℃; for 2h; | 97.5% |
- 75-16-1
methylmagnesium bromide
- 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| In diethyl ether; dichloromethane at 10 - 15℃; for 1h; | 95% |
- 64-17-5
ethanol
- 849206-42-4
C10H14N2O2
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: ethanol; C10H14N2O2 With sulfuric acid at 40 - 50℃; Stage #2: With sodium hydrogencarbonate In water; ethyl acetate Product distribution / selectivity; | 92% |
- 676-58-4
methylmagnesium chloride
- 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: methylmagnesium chloride; diethyl 2-(n-propyl)-1H-imidazole-4,5-dicarboxylate In tetrahydrofuran at -10 - 0℃; for 0.166667h; Stage #2: With water; ammonium chloride In tetrahydrofuran; dichloromethane | 85% |
| Stage #1: methylmagnesium chloride; diethyl 2-(n-propyl)-1H-imidazole-4,5-dicarboxylate In tetrahydrofuran; toluene for 6.5h; Inert atmosphere; Cooling with ice; Stage #2: With hydrogenchloride In tetrahydrofuran; water; toluene pH=7; | |
| In tetrahydrofuran at 60℃; for 2h; | 4.81 g |
- 144690-04-0
4-(1-hydroxy-1-methylethyl)-2-propyl imidazole-5-carboxylic acid
- 64-17-5
ethanol
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: 4-(1-hydroxy-1-methylethyl)-2-propyl imidazole-5-carboxylic acid; ethanol With thionyl chloride Reflux; Stage #2: With sodium hydrogencarbonate In water; ethyl acetate Product distribution / selectivity; | 85% |
- 74-87-3
methylene chloride
- 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: methylene chloride With magnesium In tetrahydrofuran for 0.5h; Reflux; Stage #2: diethyl 2-(n-propyl)-1H-imidazole-4,5-dicarboxylate In tetrahydrofuran at 30℃; for 2.5h; Solvent; Temperature; | 80% |
| Stage #1: methylene chloride With magnesium at 55 - 60℃; for 1h; Inert atmosphere; Stage #2: diethyl 2-(n-propyl)-1H-imidazole-4,5-dicarboxylate at 0℃; for 8h; |
- 58954-23-7
2-propyl-1H-imidazole-4,5-dicarboxylic acid
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 86 percent / HCl / Ambient temperature 2: 95 percent / diethyl ether; CH2Cl2 / 1 h / 10 - 15 °C View Scheme |
- 51802-42-7
2-propylimidazole-4,5-dicarbonitrile
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 80 percent / 6N aq. HCl / 8 h / Heating 2: 86 percent / HCl / Ambient temperature 3: 95 percent / diethyl ether; CH2Cl2 / 1 h / 10 - 15 °C View Scheme |
- 144689-94-1
2-propyl-1H-imidazole-4, 5-diethyl azodicarboxylate
A
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
B
- 144689-92-9
ethyl 2-butyl-4-(1-hydroxy-1-methylethyl)imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| With methylmagnesium bromide In tetrahydrofuran |
- 144689-93-0
ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; sodium chloride / water / 1 h / Cooling with ice 2.1: toluene; tetrahydrofuran / 6.5 h / Inert atmosphere; Cooling with ice 2.2: pH 7 View Scheme |
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-imidazole-5-carboxylate Specification
The [5-(1-Hydroxyl-1-methylethyl)-2-propyl-imidazol-4-yl]carboxylic acid ethyl ester, with its CAS registry number 144689-93-0, has the systematic name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate. As to its usage, it is usually applied in the intermediate of antihypertensive agent of Olmesartan, with its product categories including Intermediatesof; Imidazol&Benzimidazole; API intermediates.
The physical properties of this chemical are as below: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 54; (8)ACD/KOC (pH 7.4): 58; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.21 ; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 64.655 cm3; (15)Molar Volume: 212.39 cm3; (16)Polarizability: 25.631×10-24 cm3; (17)Surface Tension: 44.004 dyne/cm; (18)Density: 1.131 g/cm3; (19)Flash Point: 229.723 °C; (20)Enthalpy of Vaporization: 75.462 kJ/mol; (21)Boiling Point: 456.234 °C at 760 mmHg.
In addition, you could convert the following datas into the molecular structure:
(1)SMILES:O=C(OCC)c1nc(nc1C(O)(C)C)CCC
(2)InChI:InChI=1/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
(3)InChIKey:KZBJJAFGNMRRHN-UHFFFAOYAT
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