Lot numbers can be found on the outside label of a product:
Methyl 2-cyanoisonicotinate
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CAS No. 94413-64-6
- Cat. No. CS-W006243
- Purity≥98%
- MDL No.MFCD07367894
*For research and further manufacturing use only, not for direct human use.
Structure of 94413-64-6
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General Information
- CAS No. 94413-64-6
- Cat. No. CS-W006243
- Purity ≥98%
- MDL No. MFCD07367894
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆N₂O₂
- Molecular Weight 162.15
- Synonym(s) Methyl 2-cyanopyridine-4-carboxylate
- SMILES C(#N)C1=NC=CC(=C1)C(=O)OC
Description
Methyl 2-cyanoisonicotinate is a bench-stable, moisture-tolerant heterocyclic ester featuring a cyano group at the 2-position of the pyridine ring. This electron-deficient scaffold integrates readily into synthetic sequences requiring nitrogen-rich building blocks. The para-cyano functionality enhances reactivity in transition-metal-catalyzed couplings and enables direct access to functionalized pyridine derivatives under mild conditions.
Application
Methyl 2-cyanoisonicotinate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to pyridine-based heterocycles and bioactive scaffolds. Its cyano and ester functionalities support diverse transformations including nucleophilic additions, cyclizations, and cross-coupling reactions. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for medicinal chemistry campaigns and process development workflows.
Synthesis
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Route1
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3783-38-8 -
7677-24-9
- ~58%
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In-stock
94413-64-6
References
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GENENTECH,INC.; FORMA TM, LLC; BAIR, Kenneth W.; BAUMEISTER, Timm R.; BUCKMELTER, Alexandre J.; CLODFELTER, Kanl H.; DRAGOVICH, Peter; HAN, Bingsong; LIN, Jian; LIU, Xiongcai; REYNOLDS, Dominic J.; SMITH, Chase C.; WANG, Zhongguo; YUEN, Po-Wai; ZAK, Mark; ZHANG, Yamin; ZHENG, Xiaozhang; ZHAO, Guiling Patent: WO2013/127268 A1, 2013 ; Location in patent: Page/Page column 71; 72 ;
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Route2
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773837-37-9
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3783-38-8
- ~64%
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In-stock
94413-64-6
References
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Sato, Nagaaki; Ando, Makoto; Ishikawa, Shiho; Jitsuoka, Makoto; Nagai, Keita; Takahashi, Hirobumi; Sakuraba, Aya; Tsuge, Hiroyasu; Kitazawa, Hidefumi; Iwaasa, Hisashi; Mashiko, Satoshi; Gomori, Akira; Moriya, Ryuichi; Fujino, Naoko; Ohe, Tomoyuki; Ishihara, Akane; Kanatani, Akio; Fukami, Takehiro Journal of Medicinal Chemistry, 2009 , vol. 52, # 10 p. 3385 - 3396
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Route3
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3783-38-8
- ~%
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In-stock
94413-64-6
References
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EP1471065 A1, ; Page 7 ;
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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 62.98
- LogP 0.73988
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 1
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