Lot numbers can be found on the outside label of a product:
5-Nitrobenzothiazole-2-thiol
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CAS No. 58759-63-0
- Cat. No. CS-0042148
- Purity≥96%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 58759-63-0
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General Information
- CAS No. 58759-63-0
- Cat. No. CS-0042148
- Purity ≥96%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₄N₂O₂S₂
- Molecular Weight 212.25
- Synonym(s) 2(3H)-Benzothiazolethione,5-nitro-(9CI)
- SMILES SC1=NC2=CC([N+]([O-])=O)=CC=C2S1
Description
5-Nitrobenzothiazole-2-thiol features a benzothiazole core bearing a nitro group at the 5-position and a reactive thiol moiety at the 2-position. This combination delivers enhanced electron-withdrawing character and facilitates conjugation in synthetic transformations. The molecule exhibits bench-stable handling with robust reactivity for use in bioconjugation, materials functionalization, and heterocyclic synthesis.
Application
5-Nitrobenzothiazole-2-thiol serves as a versatile scaffold for heterocyclic synthesis, enabling efficient access to bioactive molecules through its dual reactive functionalities. The thiol group facilitates nucleophilic substitution and metal-catalyzed coupling reactions, while the nitro group supports electrophilic functionalization and reduction to an amine for further derivatization. Its bench-stable crystalline form and compatibility with standard purification protocols make it a practical building block in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
369-36-8 -
140-89-6 - ~96%
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In-stock
58759-63-0
References
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Zhu, Lei; Zhang, Mingbao; Dai, Miao Journal of Heterocyclic Chemistry, 2005 , vol. 42, # 4 p. 727 - 730
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Route2
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In-stock
10403-47-1 -
140-89-6
- ~%
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In-stock
58759-63-0
References
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EP1308439 A1, ;
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Route3
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89-37-2
- ~%
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In-stock
58759-63-0
References
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Zeitschrift fuer Chemie (Stuttgart, Germany), , vol. 20, # 12 p. 436 - 437
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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 56.03
- LogP 2.4932
- H_Acceptors 5
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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