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CAS No.: | 2199-51-1 |
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Name: | Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate |
Article Data: | 55 |
Molecular Structure: | |
Formula: | C9H13NO2 |
Molecular Weight: | 167.208 |
Synonyms: | Pyrrole-3-carboxylicacid, 2,4-dimethyl-, ethyl ester (6CI,7CI,8CI);2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester;2,4-Dimethyl-3-(ethoxycarbonyl)pyrrole;2,4-Dimethyl-3-carbethoxypyrrole;3-(Ethoxycarbonyl)-2,4-dimethylpyrrole;Ethyl2,4-dimethylpyrrole-3-carboxylate;NSC 13425; |
EINECS: | 606-885-5 |
Density: | 1.08 g/cm3 |
Melting Point: | 122-123 °C |
Boiling Point: | 291 °C at 760 mmHg |
Flash Point: | 129.8 °C |
Appearance: | red crystal |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 42.09000 |
LogP: | 1.80820 |
2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
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With hydrogenchloride; water In ethanol at 65℃; for 4h; Inert atmosphere; | 99% |
With hydrogenchloride; water In ethanol at 70℃; for 3h; | 91% |
With hydrogenchloride In ethanol; water at 65℃; for 1h; | 89% |
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Temperature; Inert atmosphere; | 98.5% |
at 200℃; for 0.0833333h; Temperature; Inert atmosphere; | 98.5% |
Heating; | 80% |
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran at 70℃; for 0.0833333h; Inert atmosphere; | 89% |
Multi-step reaction with 2 steps 1: potassium tert-butylate / tetrahydrofuran / 0.17 h / 20 °C 2: potassium tert-butylate / tetrahydrofuran / 0.08 h / Reflux View Scheme | |
Multi-step reaction with 2 steps 1: potassium tert-butylate / tetrahydrofuran / 0.17 h / 20 °C 2: potassium tert-butylate / tetrahydrofuran / 0.08 h / Reflux View Scheme |
2,4-dimethylpyrrole-1,3-dicarboxylic acid 1-tert-butyl 3-ethyl ester
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
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With potassium tert-butylate In tetrahydrofuran for 0.0833333h; Reflux; | 87% |
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
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With tetrakis(triphenylphosphine) palladium(0); 2,4,6-trimethylphenyl bromide; potassium carbonate In N,N-dimethyl-formamide at 150℃; for 3h; | 76% |
With tetrakis(triphenylphosphine) palladium(0); 2,4,6-trimethylphenyl bromide; potassium carbonate In N,N-dimethyl-formamide at 150℃; for 3h; | 76% |
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium tert-butylate In tetrahydrofuran for 0.0833333h; Reflux; | 73% |
methyllithium
ethyl 3-((N-methoxy-N-methylcarbamoyl)methylamino)crotonate
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
In tetrahydrofuran at -10℃; for 1h; | 62% |
(E)-4-diazo-3-methylbut-2-enoic acid ethyl ester
acetonitrile
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With silver hexafluoroantimonate In dichloromethane at 20℃; for 1h; Inert atmosphere; | 15% |
diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With piperidine at 250℃; unter Wasserstoff; | |
With sodium hydroxide Erhitzen des bei 100grad getrockneten Reaktionsprodukts mit Glycerin; | |
Multi-step reaction with 2 steps 1: water; potassium hydroxide / ethanol / 10 h / 50 - 60 °C 2: Inert atmosphere View Scheme |
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-benzyl ester 4-ethyl ester
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With methanol; nickel at 110 - 120℃; under 73550.8 Torr; Hydrogenation; |
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The Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate with CAS registry number of 2199-51-1 is also known as 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester. The IUPAC name is Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate. It belongs to product categories of Pharmaceutial intermediates; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Intermediate of sunitinib malate. In addition, the formula is C9H13NO2 and the molecular weight is 167.21.
Physical properties about Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.64; (6)ACD/BCF (pH 7.4): 55.64; (7)ACD/KOC (pH 5.5): 617.94; (8)ACD/KOC (pH 7.4): 617.94; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 46.74 cm3; (15)Molar Volume: 154.7 cm3; (16)Polarizability: 18.52×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 129.8 °C; (20)Enthalpy of Vaporization: 53.04 kJ/mol; (21)Boiling Point: 291 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C1=C(NC=C1C)C
2. InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
3. InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N