Lot numbers can be found on the outside label of a product:
5-Nitrobenzimidazole
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CAS No. 94-52-0
- Cat. No. CS-W010848
- Purity≥97%
- MDL No.MFCD00005604
*For research and further manufacturing use only, not for direct human use.
Structure of 94-52-0
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General Information
- CAS No. 94-52-0
- Cat. No. CS-W010848
- Purity ≥97%
- MDL No. MFCD00005604
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₅N₃O₂
- Molecular Weight 163.14
- Synonym(s) None
- SMILES O=[N+]([O-])C1=CC2=C(N=CN2)C=C1
Description
5-Nitrobenzimidazole features a nitro group at the para position relative to the imidazole nitrogen, conferring strong electron-withdrawing character. This structural motif enhances reactivity in cross-coupling processes and facilitates integration into bioactive scaffolds. The compound exhibits bench-stable handling under standard conditions and serves as a direct precursor for heterocyclic synthesis.
Application
5-Nitrobenzimidazole serves as a versatile heterocyclic building block in medicinal chemistry and materials science, enabling the synthesis of bioactive compounds and functional polymers. Its electron-deficient aromatic core facilitates electrophilic substitution and transition-metal-catalyzed coupling reactions. The nitro group enhances reactivity in reduction and displacement processes, while the benzimidazole scaffold provides metabolic stability and favorable binding interactions. Bench-stable and readily purified by recrystallization, it functions effectively in multi-step syntheses requiring robust functional group tolerance.
Synthesis
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Route1
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In-stock
51-17-2 - ~86%
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In-stock
94-52-0
References
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Ke, Yazhen; Zhi, Xiaoyan; Yu, Xiang; Ding, Guodong; Yang, Chun; Xu, Hui Combinatorial Chemistry and High Throughput Screening, 2014 , vol. 17, # 1 p. 89 - 95
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Route2
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99-56-9 - ~86%
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In-stock
94-52-0
References
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Roussel Uclaf Patent: US4151280 A1, 1979 ;
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Route3
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122-51-0
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99-56-9
- ~92%
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In-stock
94-52-0
References
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Karami, Bahador; Khodabakhshi, Saeed; Haghighijou, Zahra Chemical Papers, 2012 , vol. 66, # 7 p. 684 - 690
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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 71.82
- LogP 1.4711
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 1
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