6-Bromobenzo[d]isothiazole-3-carboxylic acid

Name: 6-Bromobenzo[d]isothiazole-3-carboxylic acid
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 677304-75-5
Cat. No. CS-W006983
Molecule weight258.09
Purity≥97%
MDL No.MFCD11042714

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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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6-Bromobenzo[d]isothiazole-3-carboxylic acid|CS-W006983

Structure of 677304-75-5

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General Information

CAS No. 677304-75-5
Cat. No. CS-W006983
Purity ≥97%
MDL No. MFCD11042714
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₄BrNO₂S
Molecular Weight 258.09
Synonym(s) 6-Bromo-1,2-benzisothiazole-3-carboxylic acid
SMILES O=C(C1=NSC2=CC(Br)=CC=C12)O

Description

6-Bromobenzo[d]isothiazole-3-carboxylic acid features a brominated benzene ring fused to an isothiazole core, delivering a robust scaffold for medicinal chemistry. The carboxylic acid group enables direct conjugation or derivatization, while the bromine substituent facilitates cross-coupling reactions. This compound exhibits excellent stability under standard bench conditions and serves as a key building block in targeted synthesis workflows.

Application

6-Bromobenzo[d]isothiazole-3-carboxylic acid serves as a versatile building block for heterocyclic synthesis, enabling efficient construction of bioactive scaffolds via palladium-catalyzed cross-coupling reactions. The bromo and carboxylic acid functionalities offer orthogonal reactivity, facilitating derivatization and conjugation in medicinal chemistry campaigns. Bench-stable and compatible with standard purification protocols, it functions reliably in multistep syntheses requiring functional group tolerance and predictable regiochemistry.

Synthesis

Route1
- 947691-81-8
- ~91%
- In-stock
  
  677304-75-5
References
- ARRAY BIOPHARMA INC.; GENENTECH, INC. Patent: WO2009/89462 A1, 2009 ; Location in patent: Page/Page column 81 ; WO 2009/089462 A1
Route2
- In-stock
  
  6320-01-0
- ~%
- In-stock
  
  677304-75-5
References
- WO2007/92751 A2, ; Page/Page column 34 ;

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 50.19
LogP 2.757
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic heterocycle compounds Benzoisothiazole compounds

Key Words

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6-Bromobenzo[d]isothiazole-3-carboxylic acid

CAS No. 677304-75-5

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