tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate

Name: tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate
Brand: ChemScene
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CAS No. 850349-72-3
Cat. No. CS-0045064
Purity≥95%
MDL No.MFCD05864761

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate|CS-0045064

Structure of 850349-72-3

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General Information

CAS No. 850349-72-3
Cat. No. CS-0045064
Purity ≥95%
MDL No. MFCD05864761
Storage -20°C, sealed storage, away from moisture
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₃BrINO₂
Molecular Weight 422.06
Synonym(s) tert-butyl 5-bromo-3-iodo-indole-1-carboxylate
SMILES O=C(N1C=C(I)C2=C1C=CC(Br)=C2)OC(C)(C)C

Description

tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate features a sterically hindered tert-butyl ester and dual halogen substituents at the 5- and 3-positions of the indole core, enabling selective cross-coupling reactions. The electron-deficient indole scaffold supports efficient Pd-catalyzed transformations, while the bench-stable functionality simplifies handling in synthetic workflows.

Application

tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate serves as a versatile building block for the synthesis of substituted indoles, enabling sequential cross-coupling reactions via orthogonal halogen reactivity. The bromo and iodo groups facilitate palladium-catalyzed coupling processes with high chemoselectivity, while the tert-butyl carbamate protects the nitrogen under standard reaction conditions. This compound exhibits excellent bench stability and is readily purified by flash chromatography, making it well-suited for iterative medicinal chemistry campaigns and API intermediate development.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P280-P302+P352

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Computational Chemistry Data

TPSA 31.23
LogP 4.7916
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Functional Group Iodide

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Indole compounds

Key Words

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tert-Butyl 5-bromo-3-iodo-1H-indole-1-carboxylate

CAS No. 850349-72-3

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