chempirical

2,4-Dimethyl-3,5-dicarbethoxypyrrole

C12H17NO4CAS 2436-79-5239.27 g/mol

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Ester

Properties

Molecular formula
C12H17NO4
Molar mass
239.27 g/mol
Exact mass
239.1158 Da
Density
1.051 g/mL (at 25 °C)
Melting point
126–130 °C
Boiling point
140–142 °C (at 7 Torr)
logP
1.98Crippen estimate
Polar surface area
68.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2436-79-5
SMILES
CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIKey
XSBSXJAYEPDGSF-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3

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Names and synonyms

13 names · show all
  • 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2,4-diethyl ester
  • Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
  • 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
  • Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
  • Knorr's pyrrole
  • Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
  • NSC 2046
  • NSC 5685
  • 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
  • 2,4-Diethoxycarbonyl-3,5-dimethylpyrrole
  • 3,5-Bis(ethoxycarbonyl)-2,4-dimethyl-1(H)-pyrrole
  • 2,4-Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
  • Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Reactions

Work with 2,4-Dimethyl-3,5-dicarbethoxypyrrole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate2386-26-781 % similar 2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate86770-31-276 % similar Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate2199-59-967 % similar Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate54278-10-362 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-153 % similar Ethyl 5-methylpyrrole-2-carboxylate3284-51-348 % similar Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-147 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid10128-06-0

Elsewhere

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