Lot numbers can be found on the outside label of a product:
Methyl 5-Benzyloxy-4-methoxy-2-nitrobenzoate
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CAS No. 164161-49-3
- Cat. No. CS-W003890
- Purity≥97%
- MDL No.MFCD17168894
*For research and further manufacturing use only, not for direct human use.
Structure of 164161-49-3
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General Information
- CAS No. 164161-49-3
- Cat. No. CS-W003890
- Purity ≥97%
- MDL No. MFCD17168894
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₆H₁₅NO₆
- Molecular Weight 317.29
- Synonym(s) methyl 4-methoxy-2-nitro-5-phenylmethoxybenzoate
- SMILES O=C(OC)C1=CC(OCC2=CC=CC=C2)=C(OC)C=C1[N+]([O-])=O
Description
Methyl 5-benzyloxy-4-methoxy-2-nitrobenzoate features a nitro-substituted aromatic core with orthogonal protecting groups: a benzyloxy moiety at C5 and a methoxy group at C4. This combination enables selective deprotection sequences in complex synthesis, particularly in pharmaceutical intermediates where orthogonal functionalization is required. The molecule exhibits enhanced stability under standard bench conditions and facilitates efficient coupling reactions in late-stage derivatization workflows.
Application
Methyl 5-benzyloxy-4-methoxy-2-nitrobenzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted aromatic scaffolds. The nitro group facilitates subsequent reduction and functionalization, while the benzyloxy and methoxy groups offer orthogonal protection strategies. Its stability under standard reaction conditions and compatibility with common coupling and deprotection protocols make it well-suited for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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In-stock
215659-03-3 -
100-39-0 - ~91%
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In-stock
164161-49-3
References
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Helal, Christopher J.; Kang, Zhijun; Hou, Xinjun; Pandit, Jayvardhan; Chappie, Thomas A.; Humphrey, John M.; Marr, Eric S.; Fennell, Kimberly F.; Chenard, Lois K.; Fox, Carol; Schmidt, Christopher J.; Williams, Robert D.; Chapin, Douglas S.; Siuciak, Judith; Lebel, Lorraine; Menniti, Frank; Cianfrogna, Julia; Fonseca, Kari R.; Nelson, Frederick R.; O Connor, Rebecca; MacDougall, Mary; McDowell, Laura; Liras, Spiros Journal of Medicinal Chemistry, 2011 , vol. 54, # 13 p. 4536 - 4547
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Route2
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In-stock
6702-50-7 -
100-39-0
- ~96%
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In-stock
164161-49-3
References
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KIRIN BEER KABUSHIKI KAISHA Patent: EP1153920 A1, 2001 ;
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Route3
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57535-57-6 - ~93%
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In-stock
164161-49-3
References
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Ehlert, Jan; Herz, Thomas; Krauss, Rolf; Kubbutat, Micheal; Lang, Martin; Pegoraro, Stefano; Schachtele, Christoph; Totzke, Frank; Zirrgiebel, Ute Patent: US2007/149523 A1, 2007 ; Location in patent: Page/Page column 13 ;
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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 87.9
- LogP 2.969
- H_Acceptors 6
- H_Donors 0
- Rotatable_Bonds 6
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Key Words
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