diethyl 1,3,5-trime...

diethyl 1,3,5-trimethyl-1H-pyrrole-2,4-dicarboxylate(CAS No. 5462-32-8)

diethyl 1,3,5-trimethyl-1H-pyrrole-2,4-dicarboxylate(CAS No. 5462-32-8)

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Keywords

1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester 5462-32-8 98%

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  • Appearance:Solid
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Details:

【Name】
diethyl 1,3,5-trimethyl-1H-pyrrole-2,4-dicarboxylate
【Iupac name】
diethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
【CAS Registry number】
5462-32-8
【Synonyms】
1H-Pyrrole-2,4-dicarboxylic acid, 1,3,5-trimethyl-, diethyl ester
【Molecular Formula】
C13H19NO4 (Products with the same molecular formula)
【Molecular Weight】
253.2943
【Inchi】
InChI=1/C13H19NO4/c1-6-17-12(15)10-8(3)11(13(16)18-7-2)14(5)9(10)4/h6-7H2,1-5H3
【Canonical SMILES】
CCOC(=O)C1=C(N(C(=C1C)C(=O)OCC)C)C
【MOL File】
5462-32-8.mol
Chemical and Physical Properties
【Density】
1.11g/cm3
【Boiling Point】
339.3°C at 760 mmHg
【Refractive Index】
1.504
【Flash Point】
159°C
【Computed Properties】
Molecular Weight:253.29426 [g/mol]
Molecular Formula:C13H19NO4
XLogP3-AA:2.2
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:6
Tautomer Count:5
Exact Mass:253.131408
MonoIsotopic Mass:253.131408
Topological Polar Surface Area:57.5
Heavy Atom Count:18
Formal Charge:0
Complexity:318
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:42

 

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