Lot numbers can be found on the outside label of a product:
1-Phenyl-1H-pyrazole-4-carbaldehyde
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CAS No. 54605-72-0
- Cat. No. CS-W017601
- Purity≥98%
- MDL No.MFCD02179568
*For research and further manufacturing use only, not for direct human use.
Structure of 54605-72-0
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General Information
- CAS No. 54605-72-0
- Cat. No. CS-W017601
- Purity ≥98%
- MDL No. MFCD02179568
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₈N₂O
- Molecular Weight None
- Synonym(s) 1-Phenyl-1H-pyrazol-4-carbaldehyd
- SMILES O=CC1=CN(C2=CC=CC=C2)N=C1
Description
1-Phenyl-1H-pyrazole-4-carbaldehyde features a conjugated pyrazole core with an aldehyde group at the 4-position, enabling direct integration into heterocyclic syntheses. The phenyl ring enhances π-stacking potential, while the aldehyde moiety facilitates nucleophilic addition and imine formation under mild conditions. This compound serves as a key building block for bioactive molecules and functional materials, offering high reactivity and structural rigidity in diverse transformation pathways.
Application
1-Phenyl-1H-pyrazole-4-carbaldehyde serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. Its aldehyde functionality enables efficient imine formation, reductive amination, and coupling reactions with nucleophiles such as hydrazines and amines. The pyrazole core provides structural rigidity and favorable pharmacophore characteristics, while the phenyl substituent enhances π-stacking potential. Bench-stable and compatible with standard purification methods, it facilitates rapid access to diverse pyrazole-based scaffolds relevant to API development.
Synthesis
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Route1
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In-stock
1126-00-7 -
68-12-2 - ~66%
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In-stock
54605-72-0
References
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Vera-DiVaio, Maria A.F.; Freitas, Antonio C.C.; Castro, Helena C.; de Albuquerque, Sergio; Cabral, Lucio M.; Rodrigues, Carlos R.; Albuquerque, Magaly G.; Martins, Rita C.A.; Henriques, Maria G.M.O.; Dias, Luiza R.S. Bioorganic and Medicinal Chemistry, 2009 , vol. 17, # 1 p. 295 - 302
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References
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Dos Santos, Mauricio S.; Gomes, Adriana O.; Bernardino, Alice M. R.; De Souza, Marcos C.; Khan, Misbahul A.; De Brito, Monique A.; Castro, Helena C.; Abreu, Paula A.; Rodrigues, Carlos R.; De Leo, Rosa M. M.; Leon, Leonor L.; Canto-Cavalheirr, Marilene M. Journal of the Brazilian Chemical Society, 2011 , vol. 22, # 2 p. 352 - 358
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Route3
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130161-49-8
- ~68%
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In-stock
54605-72-0
References
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Takagi, K.; Bajnati, A.; Hubert-Habart, M. Bulletin de la Societe Chimique de France, 1990 , # 5 p. 660 - 666
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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+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 34.89
- LogP 1.6848
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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