Lot numbers can be found on the outside label of a product:
Diethyl 2-(3-cyanopropyl)malonate
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CAS No. 63972-18-9
- Cat. No. CS-0454489
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 63972-18-9
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General Information
- CAS No. 63972-18-9
- Cat. No. CS-0454489
- Purity ≥97%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₁H₁₇NO₄
- Molecular Weight 227.26
- Synonym(s) Propanedioic acid, 2-(3-cyanopropyl)-, 1,3-diethyl ester
- SMILES CCOC(=O)C(CCCC#N)C(=O)OCC
Description
Diethyl 2-(3-cyanopropyl)malonate features a malonate core flanked by ethyl esters and a terminal nitrile group, enabling direct incorporation into heterocyclic scaffolds. This bifunctional reagent integrates readily under standard conditions, offering efficient access to nitrogen-containing ring systems via cyclization pathways.
Application
Diethyl 2-(3-cyanopropyl)malonate serves as a versatile synthon in heterocyclic synthesis, enabling efficient construction of pyrrolidine and piperidine scaffolds via cyclization with amines. Its α,α-disubstituted malonate core exhibits excellent functional group tolerance, facilitating subsequent transformations such as hydrolysis, decarboxylation, and nucleophilic additions. The pendant nitrile group provides a handle for further derivatization, including reduction to primary amine or conversion to amidines. Bench-stable and readily purified by distillation or chromatography, it functions reliably in multi-step sequences common in medicinal chemistry and process development workflows.
Synthesis
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Route1
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105-53-3 -
In-stock
5332-06-9 - ~84%
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In-stock
63972-18-9
References
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Zhang, Jingyu; Lu, Dandan; Li, Aixing; Yang, Jing; Wang, Shengqi Tetrahedron Letters, 2014 , vol. 55, # 1 p. 94 - 97
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Route2
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75-09-2
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105-53-3
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In-stock
5332-06-9
- ~%
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In-stock
63972-18-9
References
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US5219555 A1, ;
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Route3
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In-stock
628-20-6 -
105-53-3
- ~%
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In-stock
63972-18-9
References
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Chemische Berichte, , vol. 25, p. 3044 Chemische Berichte, , vol. 35, p. 3773 Chem. Zentralbl., , vol. 73, # I p. 985
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 76.39
- LogP 1.42268
- H_Acceptors 5
- H_Donors 0
- Rotatable_Bonds 7
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Key Words
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