CAS No.3284-51-3,Ethyl 5-methyl-1H-pyrrole-2-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3284-51-3
Name:	Ethyl 5-methyl-1H-pyrrole-2-carboxylate
Article Data:	29

Formula:	C₈H₁₁NO₂
Molecular Weight:	153.181
Synonyms:	Pyrrole-2-carboxylicacid, 5-methyl-, ethyl ester (6CI,7CI,8CI);5-Methyl-1H-pyrrole-2-carboxylicacid ethyl ester;NSC 81362;
Density:	1.107 g/cm³
Melting Point:	100 °C
Boiling Point:	264.911 °C at 760 mmHg
Flash Point:	114.014 °C
Hazard Symbols:	Xi
PSA:	42.09000
LogP:	1.49980

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Specification

The IUPAC name of Ethyl 5-methyl-1H-pyrrole-2-carboxylate is ethyl 5-methyl-1H-pyrrole-2-carboxylate. With the CAS registry number 3284-51-3, it is also named as 5-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester. The product's molecular formula is C₈H₁₁NO₂ and molecular weight is 153.18.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.15; (6)ACD/BCF (pH 7.4): 27.15; (7)ACD/KOC (pH 5.5): 369.71; (8)ACD/KOC (pH 7.4): 369.71; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 41.91 cm³; (15)Molar Volume: 138.4 cm³; (16)Polarizability: 16.61×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 114 °C; (20)Enthalpy of Vaporization: 50.28 kJ/mol; (21)Boiling Point: 264.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00944 mmHg at 25 °C.

Preparation of Ethyl 5-methyl-1H-pyrrole-2-carboxylate: this chemical can be prepared by Ethanol and 5-Methyl-2-trichloroacetylpyrrole.

This reaction needs NaOEt at ambient temperature. The reaction time is 30 min. The yield is 76 %.

Uses of Ethyl 5-methyl-1H-pyrrole-2-carboxylate: it can react with N,N-Dimethyl-formamide to get 4-Formyl-5-methyl-pyrrole-2-carboxylic acid ethyl ester.

This reaction needs Phosphorus oxychloride with steam bath. The reaction time is 20 min. The yield is 91 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)c1ccc(n1)C
(2)InChI:InChI=1/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
(3)InChIKey:RIUNZXNCMZMRMP-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
(5)Std. InChIKey:RIUNZXNCMZMRMP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02365,