CAS No.2199-44-2,Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2199-44-2
Name:	Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
Article Data:	1

Formula:	C₉H₁₃NO₂
Molecular Weight:	167.208
Synonyms:	Pyrrole-2-carboxylicacid, 3,5-dimethyl-, ethyl ester (6CI,7CI,8CI);2,4-Dimethyl-5-(ethoxycarbonyl)pyrrole;2-Carboethoxy-3,5-dimethylpyrrole;2-Ethoxycarbonyl-3,5-dimethyl-1H-pyrrole;2-Ethoxycarbonyl-3,5-dimethylpyrrole;3,5-Dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester;3,5-Dimethyl-2-pyrrolecarboxylic acid ethyl ester;Ethyl 2,4-dimethyl-5-pyrrolecarboxylate;Ethyl3,5-dimethylpyrrole-2-carboxylate;NSC 10763;NSC 121772;
Density:	1.08 g/cm³
Melting Point:	122-126 °C
Boiling Point:	268.9 °C at 760 mmHg
Flash Point:	116.4 °C
Appearance:	Pale yellow to buff powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	42.09000
LogP:	1.80820

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Specification

The IUPAC name of 1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-, ethyl ester is ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate. With the CAS registry number 2199-44-2, it is also named as 2,4-Dimethyl-5-(ethoxycarbonyl)pyrrole. The product's categories are Pyrrole; Pharmaceutial Intermediates; Acids and Derivatives; Heterocycles; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; E-F; Stains and Dyes; Stains & Dyes, A to. Besides, it is pale yellow to buff powder, which should be stored in sealed container in cool and dry place away from oxidizing agents. In addition, its molecular formula is C₉H₁₃NO₂ and molecular weight is 167.20.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.72; (6)ACD/BCF (pH 7.4): 60.73; (7)ACD/KOC (pH 5.5): 657.82; (8)ACD/KOC (pH 7.4): 657.88; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 46.74 cm³; (14)Molar Volume: 154.7 cm³ ; (15)Surface Tension: 39 dyne/cm; (16)Density: 1.08 g/cm³; (17)Flash Point: 116.4 °C; (18)Melting point: 122-126 °C; (19)Water Solubility: 400 mg/L at 20 °C; (20)Enthalpy of Vaporization: 50.7 kJ/mol; (21)Boiling Point: 268.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00748 mmHg at 25 °C.

Preparation of 1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-, ethyl ester: this chemical can be prepared by Pentane-2,4-dione and Hydroxyimino-malonic acid diethyl ester.

This reaction needs Zn powder and NaOAc.

Uses of 1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-, ethyl ester: it can react with Formaldehyde to get 3,5,3',5'-Tetramethyl-1H,1'H-4,4'-methanediyl-bis-pyrrole-2-carboxylic acid diethyl ester.

This reaction needs Hydrogen chloride and Acetic acid at temperature of 20 °C for 4 hours. The yield is 83 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves and eye / face protection when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)c1c(cc(n1)C)C
(2)InChI:InChI=1/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
(3)InChIKey:IZSBSZYFPYIJDI-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
(5)Std. InChIKey:IZSBSZYFPYIJDI-UHFFFAOYSA-N