Lot numbers can be found on the outside label of a product:
Methyl 6-bromo-1H-indole-3-carboxylate
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CAS No. 868656-97-7
- Cat. No. CS-0045068
- Purity≥96%
- MDL No.MFCD09836005
*For research and further manufacturing use only, not for direct human use.
Structure of 868656-97-7
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General Information
- CAS No. 868656-97-7
- Cat. No. CS-0045068
- Purity ≥96%
- MDL No. MFCD09836005
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₈BrNO₂
- Molecular Weight 254.08
- Synonym(s) None
- SMILES O=C(C1=CNC2=C1C=CC(Br)=C2)OC
Description
Methyl 6-bromo-1H-indole-3-carboxylate features a brominated indole core with a methyl ester at the 3-position, enabling direct coupling in cross-coupling reactions. The electron-deficient aromatic system supports efficient Pd-catalyzed transformations, while the bench-stable ester group facilitates straightforward derivatization. This compound serves as a key intermediate for bioactive heterocycles and functional materials.
Application
Methyl 6-bromo-1H-indole-3-carboxylate serves as a versatile building block in medicinal chemistry and heterocyclic synthesis. The bromo group at the C6 position enables palladium-catalyzed cross-coupling reactions, while the ester functionality supports selective reduction or hydrolysis to access carboxylic acid derivatives. Its bench-stable nature and compatibility with standard reaction conditions make it ideal for constructing indole-based scaffolds in API development and drug discovery workflows.
Synthesis
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Route1
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67-56-1 -
In-stock
101774-27-0 -
18107-18-1
- ~99%
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In-stock
868656-97-7
References
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ELI LILLY AND COMPANY Patent: WO2007/140183 A1, 2007 ; Location in patent: Page/Page column 36 ;
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Route2
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67-56-1
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In-stock
17826-04-9 - ~51%
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In-stock
868656-97-7
References
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SMITHKLINE BEECHAM CORPORATION Patent: WO2008/157270 A1, 2008 ; Location in patent: Page/Page column 102-103 ;
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Route3
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In-stock
101774-27-0
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18107-18-1
- ~99%
-
In-stock
868656-97-7
References
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ELI LILLY AND COMPANY Patent: WO2009/12125 A1, 2009 ; Location in patent: Page/Page column 36 ;
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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-H317
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Precautionary Statements : P261-P264-P270-P272-P280-P302+P352-P330-P362+P364-P501
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Quality Control
Computational Chemistry Data
- TPSA 42.09
- LogP 2.717
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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