Alectinib impurity 1

Name: Alectinib impurity 1
Brand: ChemScene
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CAS No. 1256584-75-4
Cat. No. CS-M1476
Purity≥95%
MDL No.MFCD22571223

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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+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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General Information

CAS No. 1256584-75-4
Cat. No. CS-M1476
Purity ≥95%
MDL No. MFCD22571223
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₂₅H₂₇IN₂O₂
Molecular Weight 514.40
Synonym(s) None
SMILES CCC1=CC=C(C(C(NC2=CC(C#N)=CC=C23)=C3C(OC(C)(C)C)=O)(C)C)C=C1I

Description

tert-Butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate features a sterically hindered indole core bearing a cyano group at C6 and a bulky tert-butyl ester at C3, paired with a para-iodinated aryl substituent. This configuration supports efficient cross-coupling reactions in late-stage functionalization workflows.

Application

tert-Butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate serves as a versatile building block for indole-based scaffolds in medicinal chemistry. The cyano group enables subsequent functionalization via hydrolysis or nucleophilic addition, while the iodo substituent supports palladium-catalyzed cross-coupling reactions. The tert-butyl ester provides stability and facilitates purification, with the bulky isopropyl group enhancing steric control in downstream transformations.

Safety Information

Download SDS

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-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 65.88
LogP 6.48778
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 4

Other Classifications

Building Blocks Functional Group Iodide

Building Blocks Functional Group Cyanide/Nitrile

Analytical Science Drug Impurity Reference Substance Other Drugs Other impurity

Building Blocks Skeleton Aromatic heterocycle compounds Indole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Alectinib impurity 1

CAS No. 1256584-75-4

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