CAS No.5448-16-8,3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5448-16-8
Name:	3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
Article Data:	24

Formula:	C₁₁H₁₅NO₄
Molecular Weight:	225.244
Synonyms:	1H-Pyrrole-2,4-dicarboxylicacid, 3-methyl-, diethyl ester (9CI);Pyrrole-2,4-dicarboxylic acid, 3-methyl-,diethyl ester (6CI,7CI,8CI);3-Methyl-1-pyrrole-2,4-dicarboxylic acid diethylester;3-Methylpyrrole-2,4-dicarboxylic acid diethyl ester;Diethyl3-methyl-1-pyrrole-2,4-dicarboxylate;Diethyl3-methyl-1H-pyrrole-2,4-dicarboxylate;Diethyl 3-methylpyrrole-2,4-dicarboxylate;NSC 17445;
Density:	1.168 g/cm³
Melting Point:	91 °C
Boiling Point:	364.712 °C at 760 mmHg
Flash Point:	174.372 °C
PSA:	68.39000
LogP:	1.67650

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Specification

The 3-Methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester, with the CAS registry number 5448-16-8, is also known as 1H-Pyrrole-2,4-dicarboxylicacid, 3-methyl-, 2,4-diethyl ester. This chemical's molecular formula is C₁₁H₁₅NO₄ and molecular weight is 225.24. What's more, both its IUPAC name and systematic name are the same which is called Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate.

Physical properties about 3-Methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester are: (1)ACD/LogP: 3.1; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.10; (4)ACD/LogD (pH 7.4): 3.10; (5)ACD/BCF (pH 5.5): 133.65; (6)ACD/BCF (pH 7.4): 133.65; (7)ACD/KOC (pH 5.5): 1157.11; (8)ACD/KOC (pH 7.4): 1157.11; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 68.39 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 58.323 cm³; (15)Molar Volume: 192.83 cm³; (16)Polarizability: 23.121×10^-24cm³; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.168 g/cm³; (19)Flash Point: 174.372 °C; (20)Enthalpy of Vaporization: 61.092 kJ/mol; (21)Boiling Point: 364.712 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c(c(C(=O)OCC)nc1)C
(2) InChI: InChI=1S/C11H15NO4/c1-4-15-10(13)8-6-12-9(7(8)3)11(14)16-5-2/h6,12H,4-5H2,1-3H3
(3) InChIKey: KJPYNVNXXUELAB-UHFFFAOYSA-N