ChemicalBook > CAS DataBase List > 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER

3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER

Product Name
3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
CAS No.
5448-16-8
Chemical Name
3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
Synonyms
SPECS AG-205/25006771;Diethyl 3-Methylpyrrole-2,4-dicarboxylate;2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate;3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER;1H-Pyrrole-2,4-dicarboxylic acid, 3-Methyl-, 2,4-diethyl ester;3-Methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester, diethyl 3-Methyl-1H-pyrrole-2,4-dicarboxylate
CBNumber
CB5194584
Molecular Formula
C11H15NO4
Formula Weight
225.24
MOL File
5448-16-8.mol
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3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER Property

Melting point:
91 °C
Boiling point:
364.7±37.0 °C(Predicted)
Density 
1.168±0.06 g/cm3(Predicted)
storage temp. 
2-8°C
pka
13.96±0.50(Predicted)
Appearance
White to off-white Solid
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
InChIKey
KJPYNVNXXUELAB-UHFFFAOYSA-N
SMILES
N1C=C(C(OCC)=O)C(C)=C1C(OCC)=O
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

TRC
Product number
D680268
Product name
Diethyl3-methyl-1H-pyrrole-2,4-dicarboxylate
Packaging
50mg
Price
$45
Updated
2021/12/16
SynQuest Laboratories
Product number
4H58-1-TL
Product name
2,4-Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
Purity
97.0%
Packaging
250mg
Price
$150
Updated
2021/12/16
ChemScene
Product number
CS-M1178
Product name
diethyl3-methyl-1H-pyrrole-2,4-dicarboxylate
Purity
99.00%
Packaging
1g
Price
$220
Updated
2021/12/16
Matrix Scientific
Product number
122364
Product name
Diethyl3-methyl-1H-pyrrole-2,4-dicarboxylate
Purity
97.0%
Packaging
1g
Price
$264
Updated
2021/12/16
SynQuest Laboratories
Product number
4H58-1-TL
Product name
2,4-Diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
Purity
97.0%
Packaging
1g
Price
$390
Updated
2021/12/16
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3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER Chemical Properties,Usage,Production

Synthesis

2999-46-4

75-07-0

5448-16-8

A. Preparation of diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate (1A) To a tetrahydrofuran (THF, 400 mL) solution of ethyl isocyanoacetate (38.1 mL, 0.34 mol) and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU, 50.8 mL, 0.34 mol) was added slowly and dropwise to a THF (100 mL) solution of acetaldehyde (9.5 mL, 0.17 mol) at 25 °C under nitrogen protection. mL) solution for 25 minutes. Subsequently, the reaction mixture was heated to 55 °C and stirred for 17 hours. Upon completion of the reaction, the mixture was cooled to 25 °C and acetic acid (20 mL) was slowly added to quench the reaction. The reaction mixture was concentrated under reduced pressure and the resulting residue was dissolved in ethyl acetate (800 mL) and washed sequentially with 1N hydrochloric acid (3 x 300 mL). The aqueous phases were combined and back-extracted with ethyl acetate (3 x 200 mL). All organic phases were combined and washed sequentially with saturated aqueous sodium bicarbonate (3 × 200 mL), water (100 mL) and saturated saline (100 mL). The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give a dark brown oil. The oil was purified by rapid chromatography on a silica gel pad with ethyl acetate/hexane (1:1, v/v) as eluent, and the target compound 1A (16 g, 42% yield) was obtained as a yellow solid after concentration under reduced pressure. HPLC purity: 100% (retention time: 3.536 min; column: YMC S5 ODS, 4.6×50 mm; mobile phase: 10-90% aqueous methanol (containing 0.2% phosphoric acid), gradient elution for 4 min at a flow rate of 4 mL/min, detection wavelength 220 nm). Mass spectrum (electrospray ionization, ES): m/z 226.0 [M + H]+.

References

[1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1618 - 1625
[2] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 3, p. 628 - 632
[3] Patent: US2004/209886, 2004, A1
[4] Patent: EP3293177, 2018, A1. Location in patent: Paragraph 0230; 0231
[5] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4774 - 4779

3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER Preparation Products And Raw materials

Raw materials

Preparation Products

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5448-16-8, 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTERRelated Search:

3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-t-butyl ester-4-ethyl ester Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 3-(2-ETHOXYCARBONYL-ETHYL)-5-METHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID DIETHYL ESTER 3,5-DIMETHYLPYRROLE-2,4-DICARBOXYLICACID2-BENZYLESTER4-T-BUTYLESTER 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER 2-ETHYL ESTER 2-BENZYL 4-ETHYL 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLATE 4-BENZYL 2-ETHYL 3-(2-ETHOXY-2-OXOETHYL)-5-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER 5-FORMYL-3-METHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID DIETHYL ESTER 3-(2-ETHOXYCARBONYL-ETHYL)-5-METHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID DIETHYL ESTER 3-Methyl-1H-pyrrole-2,5-dicarboxylic acid diethyl ester PYRROLE-2,4-DICARBOXYLIC ACID SALOR-INT L163988-1EA SALOR-INT L158704-1EA 2-BENZYL 4-(TERT-BUTYL) 3-(3-METHOXY-3-OXOPROPYL)-5-METHYL-1H-PYRROLE-2,4-DICARBOXYLATE SALOR-INT L163961-1EA SALOR-INT L158771-1EA

  • SPECS AG-205/25006771
  • 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
  • 3-Methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester, diethyl 3-Methyl-1H-pyrrole-2,4-dicarboxylate
  • 1H-Pyrrole-2,4-dicarboxylic acid, 3-Methyl-, 2,4-diethyl ester
  • 2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
  • Diethyl 3-Methylpyrrole-2,4-dicarboxylate
  • 5448-16-8