Lot numbers can be found on the outside label of a product:
2-Oxoindoline-5-carbonitrile
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CAS No. 61394-50-1
- Cat. No. CS-0054235
- Purity≥95%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 61394-50-1
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General Information
- CAS No. 61394-50-1
- Cat. No. CS-0054235
- Purity ≥95%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆N₂O
- Molecular Weight 158.16
- Synonym(s) 2-oxo-1,3-dihydroindole-5-carbonitrile
- SMILES N#CC1=CC2=C(NC(C2)=O)C=C1
Description
2-Oxoindoline-5-carbonitrile features a fused indoline core with a ketone at the 2-position and a nitrile group at the 5-position, enabling versatile functionalization. This electron-deficient scaffold integrates readily into bioactive molecules, offering enhanced metabolic stability and favorable binding interactions in medicinal chemistry applications.
Application
2-Oxoindoline-5-carbonitrile serves as a versatile building block in medicinal chemistry, enabling the synthesis of diverse heterocyclic scaffolds. Its dual functionality—ketone and nitrile groups—facilitates sequential transformations, including nucleophilic additions and cyclizations, under mild conditions. The compound exhibits good bench stability and is compatible with common protecting group strategies, making it well-suited for iterative synthesis campaigns in API development.
Synthesis
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Route1
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61394-58-9 - ~%
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In-stock
61394-50-1
References
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US2005/90541 A1, ; Page/Page column 31 ;
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Route2
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In-stock
15861-24-2 - ~%
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In-stock
61394-50-1
References
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Tetrahedron Letters, , vol. 28, # 35 p. 4027 - 4030
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Route3
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113423-49-7 - ~%
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In-stock
61394-50-1
References
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Tetrahedron Letters, , vol. 28, # 35 p. 4027 - 4030
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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-H317-H319-H335
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Precautionary Statements : P260-P280-P302+P352-P304+P340
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Quality Control
Computational Chemistry Data
- TPSA 52.89
- LogP 1.05288
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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