4789-45-1 Usage
Molecular weight
247.32 g/mol The molecular weight is the mass of one mole of the compound, calculated by adding the atomic weights of all the atoms in the molecular formula.
Structure
Five-membered heterocyclic ring The compound has a pyrrole ring, which is a five-membered ring with one nitrogen atom replacing one carbon atom, giving it unique electronic properties.
Functional groups
Carboxylic acid, ester, and alkyl groups The presence of these functional groups contributes to the compound's reactivity and potential applications in synthesis.
Carboxylic acid
The -COOH group provides acidity and can form hydrogen bonds, which is important for its use in medicinal chemistry.
Ester
The -COOgroup is formed by the esterification of the carboxylic acid with an alcohol (in this case, ethanol), which can be hydrolyzed under certain conditions.
Alkyl groups
The compound has ethyl (-CH2CH3) and methyl (-CH3) groups attached to the pyrrole ring, which influence its steric and electronic properties.
Applications
Synthesis of pharmaceuticals and agrochemicals The compound serves as a building block in the synthesis of bioactive compounds, including potential drug candidates and plant protection products.
Precursors
Used as a starting material in the production of plant protection products and insecticides The compound's versatile structure allows it to be modified and used in the synthesis of various active ingredients for agricultural and pest control purposes.
Versatility
A compound with potential applications in both pharmaceutical and agricultural industries The unique structure and properties of 1H-Pyrrole-2-carboxylic acid, 4,5-diethyl-3-methyl-, ethyl ester make it a valuable compound for research and development in these fields.
Check Digit Verification of cas no
The CAS Registry Mumber 4789-45-1 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,7,8 and 9 respectively; the second part has 2 digits, 4 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 4789-45:
(6*4)+(5*7)+(4*8)+(3*9)+(2*4)+(1*5)=131
131 % 10 = 1
So 4789-45-1 is a valid CAS Registry Number.
4789-45-1Relevant academic research and scientific papers
Regioselective pyrrole synthesis from asymmetric β-diketone and conversion to sterically hindered porphyrin
Fujii, Hiroshi,Yoshimura, Tetsuhiko,Kamada, Hitoshi
, p. 1427 - 1430 (2007/10/03)
The condensation of asymmetric β-diketones with α-oximinoacetoacetate esters affords pyrroles regioselectively. The mechanism of the regioselectivity is studied using 13C-NMR spectroscopy. Pyrrole having a neopentyl group at the 4-position is synthesized by the method, and further converted to a steric hindered porphyrin in good yield.
Pyrrole Chemistry. An Improved Synthesis of Ethyl Pyrrole-2-carboxylate Esters from Diethyl Aminomalonate
Paine, John B.,Dolphin, David
, p. 5598 - 5604 (2007/10/02)
Ethyl pyrrole-2-carboxylates, versatile precursors for the total synthesis of both synthetic model and naturally occurring tetrapyrroles and porphyrins, can be prepared in greatly improved yields by the addition of 1,3-diketones and preformed diethyl aminomalonate to boiling glacial acetic acid.The method is suitable for both small- and large-scale synthesis and has proved far more reliable than the original in situ dissolving zinc reduction of diethyl oximinomalonate discovered by Kleinspehn.Yields range from 60-70percent for the dominant product isomer from unsymmetrical diketones to 75-90percent for the single product derived from symmetrical diketones.Seventeen examples of alkyl-substituted ethyl pyrrole-2-carboxylates are provided.Improved procedures are given for the preparation of the required precursors.
