Lot numbers can be found on the outside label of a product:
Isoquinoline-3-carbaldehyde
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CAS No. 5470-80-4
- Cat. No. CS-0006090
- Purity≥97%
- MDL No.MFCD06227437
*For research and further manufacturing use only, not for direct human use.
Structure of 5470-80-4
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General Information
- CAS No. 5470-80-4
- Cat. No. CS-0006090
- Purity ≥97%
- MDL No. MFCD06227437
- Storage -20°C, sealed storage, away from moisture
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₇NO
- Molecular Weight 157.17
- Synonym(s) Isoquinoline-3-carboxaldehyde
- SMILES O=CC1=CC2=CC=CC=C2C=N1
Description
Isoquinoline-3-carbaldehyde delivers a reactive aldehyde handle at the 3-position of an electron-deficient isoquinoline core, enabling direct coupling in transition-metal-catalyzed cross-coupling reactions. This scaffold integrates readily into bioactive molecule architectures due to its planar, heteroaromatic framework and compatibility with diverse functional groups under standard conditions.
Application
Isoquinoline-3-carbaldehyde serves as a versatile building block in medicinal chemistry and synthetic organic chemistry, enabling direct functionalization at the 3-position of the isoquinoline scaffold. Its aldehyde group facilitates reductive amination, Wittig reactions, and condensation with amines or hydrazines, providing access to diverse heterocyclic architectures. The compound exhibits good bench stability and is compatible with standard purification methods, making it well-suited for iterative synthesis workflows and library generation.
Synthesis
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Route1
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In-stock
27104-73-0 - ~65%
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In-stock
5470-80-4
References
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BRISTOL-MYERS SQUIBB COMPANY Patent: WO2005/56550 A2, 2005 ; Location in patent: Page/Page column 75-76 ; WO 2005/056550 A2
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Route2
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1378758-03-2 - ~%
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In-stock
5470-80-4
References
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EP1550657 A1, ; Page/Page column 61-62 ;
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Route3
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362057-20-3 - ~%
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In-stock
5470-80-4
References
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US2006/74071 A1, ; Page/Page column 32; 49 ; US 20060074071 A1
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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 29.96
- LogP 2.0473
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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