Lot numbers can be found on the outside label of a product:
Methyl 4-amino-3-nitrobenzoate
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CAS No. 3987-92-6
- Cat. No. CS-W007745
- Purity≥97%
- MDL No.MFCD00017562
*For research and further manufacturing use only, not for direct human use.
Structure of 3987-92-6
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General Information
- CAS No. 3987-92-6
- Cat. No. CS-W007745
- Purity ≥97%
- MDL No. MFCD00017562
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₈N₂O₄
- Molecular Weight 196.16
- Synonym(s) Benzoic acid, 4-amino-3-nitro-, methyl ester
- SMILES O=C(OC)C1=CC=C(N)C([N+]([O-])=O)=C1
Description
Methyl 4-amino-3-nitrobenzoate features a para-amino group flanked by an ortho-nitro substituent, enabling precise electronic tuning for coupling reactions. This electron-deficient aromatic system integrates readily into synthetic scaffolds requiring controlled reactivity under standard conditions.
Application
Methyl 4-amino-3-nitrobenzoate serves as a versatile synthetic intermediate in heterocyclic and medicinal chemistry. Its complementary amino and nitro groups enable sequential functionalization, facilitating selective reductions, coupling reactions, and ring-forming processes. The methyl ester provides a handle for derivatization, while the molecule exhibits good bench stability and ease of purification—key attributes for scalable synthesis and downstream scaffold construction.
Synthesis
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Route1
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67-56-1 -
In-stock
1588-83-6 - ~99%
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In-stock
3987-92-6
References
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GLAXO GROUP LIMITED Patent: WO2006/40148 A1, 2006 ; Location in patent: Page/Page column 19-20 ; WO 2006/040148 A1
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Route2
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In-stock
1588-83-6
- ~%
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In-stock
3987-92-6
References
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Ciba Specialty Chemicals Corporation Patent: US6166218 A1, 2000 ;
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Route3
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53178-59-9
- ~44%
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In-stock
3987-92-6
References
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Porcal, Williams; Hernandez, Paola; Boiani, Lucia; Boiani, Mariana; Ferreira, Ana; Chidichimo, Agustina; Cazzulo, Juan J.; Olea-Azar, Claudio; Gonzalez, Mercedes; Cerecetto, Hugo Bioorganic and Medicinal Chemistry, 2008 , vol. 16, # 14 p. 6995 - 7004
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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 95.46
- LogP 0.9636
- H_Acceptors 5
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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