Lot numbers can be found on the outside label of a product:
Isoquinoline-4-carbonitrile
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CAS No. 34846-65-6
- Cat. No. CS-0045001
- Purity≥98%
- MDL No.MFCD00957039
*For research and further manufacturing use only, not for direct human use.
Structure of 34846-65-6
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General Information
- CAS No. 34846-65-6
- Cat. No. CS-0045001
- Purity ≥98%
- MDL No. MFCD00957039
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₆N₂
- Molecular Weight 154.17
- Synonym(s) 4-Isoquinolinecarbonitrile
- SMILES N#CC1=CN=CC2=C1C=CC=C2
Description
Isoquinoline-4-carbonitrile features a rigid heteroaromatic core with a nitrile group at the 4-position, enabling integration into π-conjugated systems. This electron-deficient scaffold supports modular functionalization and serves as a key building block in pharmaceutical synthesis and materials chemistry.
Application
Isoquinoline-4-carbonitrile serves as a versatile building block in medicinal chemistry and catalytic synthesis, enabling direct functionalization at the C4 position via palladium-catalyzed cross-coupling reactions. Its nitrile group provides enhanced solubility and serves as a handle for downstream transformations, including hydrolysis to carboxylic acids or reductive amination. Bench-stable and compatible with diverse reaction conditions, it functions as a core scaffold in the construction of bioactive heterocycles and pharmaceutical intermediates.
Synthesis
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Route1
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557-21-1 -
In-stock
34784-02-6 - ~27%
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In-stock
34846-65-6
References
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LUPIN LIMITED; KULKARNI, Sanjeev Anant; MADAN, Sachin; JANA, Nirmal Kumar; TALE, Prashant Vitthalrao; CHEEMALA, Narasimha Murthy; MAHANGARE, Sachin Jaysing; VIDHATE, Prashant Popatrao; KULKARNI, Chaitanya Prabhakar; PATEL, Sapana Suresh; PATIL, Amolsing Dattu; ZADE, Seema Prabhakar; SHINDE, Rohan Mahadev; PALLE, Venkata P.; KAMBOJ, Rajender Kumar Patent: US2013/178457 A1, 2013 ; Location in patent: Paragraph 0220 ;
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Route2
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557-21-1
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In-stock
1532-97-4 - ~27%
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In-stock
34846-65-6
References
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LUPIN LIMITED; KULKARNI, Sanjeev, Anant; MADAN, Sachin; JANA, Nirmal, Kumar; TALE, Prashant, Vitthalrao; CHEEMALA, Narasimha, Murthy; MAHANGARE, Sachin, Jaysing; VIDHATE, Prashant, Popatrao; KULKARNI, Chaitanya, Prabhakar; PATEL, Sapana, Suresh; PATIL, Amolsing, Dattu; ZADE, Seema, Prabhakar; SHINDE, Rohan, Mahadev; PALLE, Venkata, P.; KAMBOJ, Rajender, Kumar Patent: WO2013/5168 A2, 2013 ; Location in patent: Page/Page column 40 ; WO 2013/005168 A2
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Route3
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In-stock
1532-97-4
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544-92-3
- ~79%
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In-stock
34846-65-6
References
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Bernabeu, M. Carmen; Diaz, Jose Luis; Jimenez, Oscar; Lavilla, Rodolfo Synthetic Communications, 2004 , vol. 34, # 1 p. 137 - 149
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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 36.68
- LogP 2.10648
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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