Lot numbers can be found on the outside label of a product:
Methyl 3-methoxy-4-nitrobenzoate
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CAS No. 5081-37-8
- Cat. No. CS-W015063
- Purity≥98%
- MDL No.MFCD00051967
*For research and further manufacturing use only, not for direct human use.
Structure of 5081-37-8
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General Information
- CAS No. 5081-37-8
- Cat. No. CS-W015063
- Purity ≥98%
- MDL No. MFCD00051967
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉NO₅
- Molecular Weight 211.17
- Synonym(s) None
- SMILES O=C(OC)C1=CC=C([N+]([O-])=O)C(OC)=C1
Description
Methyl 3-methoxy-4-nitrobenzoate features a nitro group at the para position relative to the ester, enhancing electron deficiency for nucleophilic substitution. The methoxy substituent provides steric and electronic modulation, improving solubility in organic solvents. This compound serves as a key intermediate in synthesizing bioactive heterocycles and functionalized aromatics under standard conditions.
Application
Methyl 3-methoxy-4-nitrobenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aromatic scaffolds. Its ortho-methoxy and para-nitro substituents provide complementary reactivity for selective transformations, including nitro reduction, ester hydrolysis, and coupling reactions. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis workflows in medicinal chemistry and materials science.
Synthesis
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Route1
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67-56-1 -
In-stock
5081-36-7 - ~99%
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In-stock
5081-37-8
References
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PORTOLA PHARMACEUTICALS, INC. Patent: WO2005/32488 A2, 2005 ; Location in patent: Page/Page column 52 ;
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Route2
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In-stock
619-14-7 -
74-88-4
- ~96%
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In-stock
5081-37-8
References
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SCHERING CORPORATION; ZHU, Zhaoning; GREENLEE, William, J.; LI, Hongmei; VICAREL, Monica, L.; QIN, Jun; DHONDI, Pawan, Kumar; HUANG, Xianhai; PALANI, Anandan; LIU, Xiaoxiang; SUN, Zhong-Yue; JOSIEN, Hubert B.; XU, Ruo; COLE, David, James; BURNETT, Duane, A.; BENNETT, Chad, E.; MCCRACKEN, Troy, M.; MACCOSS, Malcolm Patent: WO2010/56722 A1, 2010 ; Location in patent: Page/Page column 360 ; WO 2010/056722 A1
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Route3
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In-stock
619-14-7
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77-78-1
- ~95%
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In-stock
5081-37-8
References
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Xiang, Min Amy; Rybczynski, Philip J.; Patel, Mona; Chen, Robert H.; McComsey, David F.; Zhang, Han-Cheng; Gunnet, Joseph W.; Look, Richard; Wang, Yuanping; Minor, Lisa K.; Zhong, H. Marlon; Villani, Frank J.; Demarest, Keith T.; Damiano, Bruce P.; Maryanoff, Bruce E. Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 23 p. 6623 - 6628
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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 78.67
- LogP 1.39
- H_Acceptors 5
- H_Donors 0
- Rotatable_Bonds 3
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