Lot numbers can be found on the outside label of a product:
Methyl 3-amino-5-cyanobenzoate
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CAS No. 199536-01-1
- Cat. No. CS-0043716
- Purity≥95%
- MDL No.MFCD08060133
*For research and further manufacturing use only, not for direct human use.
Structure of 199536-01-1
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General Information
- CAS No. 199536-01-1
- Cat. No. CS-0043716
- Purity ≥95%
- MDL No. MFCD08060133
- Storage 4°C, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₈N₂O₂
- Molecular Weight 176.17
- Synonym(s) Benzoic acid, 3-amino-5-cyano-, methyl ester
- SMILES O=C(OC)C1=CC(C#N)=CC(N)=C1
Description
Methyl 3-amino-5-cyanobenzoate features a strategically positioned amino group and nitrile moiety on a benzoate scaffold, enabling direct functionalization in synthetic sequences. The electron-rich amine facilitates coupling reactions, while the nitrile offers a handle for selective transformations. This compound integrates readily into complex molecular architectures under standard conditions.
Application
Methyl 3-amino-5-cyanobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to substituted benzimidazoles and other heterocyclic scaffolds via cyclization reactions. The ortho-directed reactivity of the amino and cyano groups facilitates regioselective transformations, while the methyl ester provides a handle for further derivatization. Bench-stable and readily purified by recrystallization, it functions effectively in standard coupling and functional group interconversion protocols.
Synthesis
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Route1
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In-stock
99066-80-5 - ~95%
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In-stock
199536-01-1
References
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Hutchison Medipharma Enterprises Limited Patent: US2009/118292 A1, 2009 ; Location in patent: Page/Page column 29 ;
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Route2
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In-stock
1955-46-0 - ~%
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In-stock
199536-01-1
References
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HUTCHISON MEDIPHARMA LIMITED; SU, Wei-Guo; DENG, Wei; CAI, Yu; DUAN, Jifeng Patent: WO2011/137587 A1, 2011 ;
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Route3
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183430-96-8 - ~%
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In-stock
199536-01-1
References
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Chand, Pooran; Babu, Yarlagadda S.; Bantia, Shanta; Chu, Naiming; Cole, L. Brent; Kotian, Pravin L.; Laver, W. Graeme; Montgomery, John A.; Pathak, Ved P.; Petty, Sandra L.; Shrout, David P.; Walsh, David A.; Walsh, Gerald M. Journal of Medicinal Chemistry, 1997 , vol. 40, # 25 p. 4030 - 4052
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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 76.11
- LogP 0.92708
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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