CAS No.2199-51-1,Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2199-51-1
Name:	Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Article Data:	55

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

Synthetic route

: 86770-31-2
2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
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%

: 5442-91-1
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
Temperature; Inert atmosphere;	98.5%
at 200℃; for 0.0833333h; Temperature; Inert atmosphere;	98.5%
Heating;	80%

: (E)-ethyl 3-((tert-butoxycarbonyl)(prop-2-yn-1-yl)amino)but-2-enoate

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

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

: 817162-41-7
2,4-dimethylpyrrole-1,3-dicarboxylic acid 1-tert-butyl 3-ethyl ester

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran for 0.0833333h; Reflux;	87%

: (E)-3-(2-Hydroxy-propylamino)-but-2-enoic acid ethyl ester

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
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%

: C14H21NO4

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran for 0.0833333h; Reflux;	73%

: 917-54-4
methyllithium

: 231609-63-5
ethyl 3-((N-methoxy-N-methylcarbamoyl)methylamino)crotonate

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
In tetrahydrofuran at -10℃; for 1h;	62%

: 1426858-39-0
(E)-4-diazo-3-methylbut-2-enoic acid ethyl ester

: 75-05-8
acetonitrile

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With silver hexafluoroantimonate In dichloromethane at 20℃; for 1h; Inert atmosphere;	15%

: 2436-79-5
diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

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

: 68999-91-7
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-benzyl ester 4-ethyl ester

: 2199-51-1
2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

Conditions

Conditions	Yield
With methanol; nickel at 110 - 120℃; under 73550.8 Torr; Hydrogenation;

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Specification

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