Lot numbers can be found on the outside label of a product:
Methyl 4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
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CAS No. 135321-84-5
- Cat. No. CS-0037726
- Purity≥96%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
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Structure of 135321-84-5
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General Information
- CAS No. 135321-84-5
- Cat. No. CS-0037726
- Purity ≥96%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₄H₁₈N₂O₄
- Molecular Weight 278.30
- Synonym(s) Methyl-4-[(N-BOC-amidino)]benzoate
- SMILES CC(C)(OC(NC(C1=CC=C(C(OC)=O)C=C1)=N)=O)C
Description
Methyl 4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate features a sterically hindered tert-butyl carbamate group that enhances stability and facilitates selective deprotection. The conjugated carbamimidoyl linker enables efficient coupling in peptide synthesis, while the methyl ester serves as a reactive handle for further functionalization. This compound integrates cleanly into complex molecular architectures under mild conditions.
Application
Methyl 4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate serves as a stable, bench-ready building block for the synthesis of functionalized benzimidazoles and related heterocycles. The tert-butyl carbamate (Boc) group provides excellent stability and orthogonal protection, enabling selective deprotection under mild acidic conditions. Its methyl ester functionality facilitates downstream transformations, including reduction or amidation, while the guanidine moiety supports efficient cyclization reactions. This compound functions reliably in multi-step synthetic sequences requiring precise control over reactivity and protection.
Synthesis
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Route1
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In-stock
24424-99-5 -
50466-15-4 - ~78%
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In-stock
135321-84-5
References
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ONO PHARMACEUTICAL CO., LTD; IMAGAWA, Akira; KONDO, Takashi; NISHIYAMA, Taihei; COURTNEY, Steve; YARNOLD, Chris; ICHIHARA, Osamu; FLANAGAN, Stuart Patent: WO2013/174937 A1, 2013 ; Location in patent: Page/Page column 81 ;
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References
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Hoffmann-La Roche Inc. Patent: US5039805 A1, 1991 ;
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Route3
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In-stock
1129-35-7 - ~%
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In-stock
135321-84-5
References
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BRISTOL-MYERS SQUIBB COMPANY; CORTE, James, R.; FANG, Tianan; DECICCO, Carl, P.; PINTO, Donald, J., P.; ROSSI, Karen, A.; HU, Zilun; JEON, Yoon; QUAN, Mimi, L.; SMALLHEER, Joanne, M.; WANG, Yufeng; YANG, Wu Patent: WO2011/100401 A1, 2011 ;
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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 88.48
- LogP 2.32327
- H_Acceptors 5
- H_Donors 2
- Rotatable_Bonds 2
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Key Words
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