Lot numbers can be found on the outside label of a product:
5-Carboxypyrimidine
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CAS No. 4595-61-3
- Cat. No. CS-B0029
- Purity≥96%
- MDL No.MFCD00856162
*For research and further manufacturing use only, not for direct human use.
Structure of 4595-61-3
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General Information
- CAS No. 4595-61-3
- Cat. No. CS-B0029
- Purity ≥96%
- MDL No. MFCD00856162
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₅H₄N₂O₂
- Molecular Weight 124.10
- Synonym(s) Pyrimidine-5-carboxylic acid
- SMILES O=C(O)C1=CN=CN=C1
Description
5-Carboxypyrimidine features a pyrimidine core functionalized with a carboxylic acid group at the 5-position, enabling direct conjugation or salt formation. This electron-deficient heterocycle integrates readily into bioactive scaffolds and serves as a key building block in medicinal chemistry, particularly for kinase inhibitors and nucleoside analogs.
Application
5-Carboxypyrimidine serves as a versatile building block in medicinal chemistry, enabling direct incorporation into bioactive scaffolds via amide bond formation or decarboxylation strategies. Its pyrimidine core provides structural rigidity and hydrogen-bonding capacity, while the carboxylic acid group offers high functional group tolerance and facilitates purification through salt formation. Bench-stable and compatible with standard coupling protocols, it functions effectively in peptide-like conjugations and heterocyclic derivatization workflows.
Synthesis
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Route1
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In-stock
40929-50-8 - ~78%
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In-stock
4595-61-3
References
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Maier, Udo; Grauert, Matthias; Hoffmann, Matthias; Hoenke, Christoph; Joergensen, Anne T.; Pautsch, Alexander; Brandl, Trixi; Breitfelder, Steffen; Scheuerer, Stefan; Erb, Klaus; Pieper, Michael; Pragst, Ingo Patent: US2007/259855 A1, 2007 ; Location in patent: Page/Page column 17-18 ;
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Route2
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In-stock
4595-59-9 -
124-38-9 - ~%
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In-stock
4595-61-3
References
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MITHRIDION, INC.; TWOSE, Trevor, M.; ABRAHAM, Brent, D.; COPP, Richard, R.; FARNHAM, James, G.; HANSON, Seth, A.; HENDRICKSON, Michael, L.; OCKULY, Jeffrey, C.; VERDONE, Melinda, L. Patent: WO2010/102218 A1, 2010 ; Location in patent: Page/Page column 27 ;
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Route3
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In-stock
34253-01-5 - ~87%
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In-stock
4595-61-3
References
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Young, Jonathan R.; Huang, Song X.; Chen, Irene; Walsh, Thomas F.; DeVita, Robert J.; Wyvratt Jr., Matthew J.; Goulet, Mark T.; Ren, Ning; Lo, Jane; Yang, Yi Tien; Yudkovitz, Joel B.; Cheng, Kang; Smith, Roy G. Bioorganic and Medicinal Chemistry Letters, 2000 , vol. 10, # 15 p. 1723 - 1727
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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 : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 63.08
- LogP 0.1748
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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