3,6-Dichlorobenzo[b]thiophene-2-carboxylicacid , 97% , 34576-94-8

CAS NO.：34576-94-8

Empirical Formula: C9H4Cl2O2S

Molecular Weight: 247.1

MDL number: MFCD00781745

PRODUCT Properties

• Boiling point: 426.4±40.0 °C(Predicted)
• Density: 1.653±0.06 g/cm3(Predicted)
• storage temp.: 2-8°C
• solubility: Soluble in DMSO (up to at least 20 mg/ml)
• form: solid
• pka: 2.09±0.30(Predicted)
• color: Off-white
• Stability: Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
• InChI: 1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
• InChIKey: AAHPIJMQJAZYTM-UHFFFAOYSA-N
• SMILES: [s]1c2c(c(c1C(=O)O)Cl)ccc(c2)Cl

Description and Uses

3,6-dichloro-benzo[b]thiophene-2-Carboxylic acid is an inhibitor of myeloid cell leukemia 1 (Mcl-1) with a K_i value of 59 μM for binding of FITC-Mcl-1-BH2 peptide binding to Mcl-1. It has been used as a building block in the synthesis of inhibitors of Mcl-1, the toll-like receptor 3/double-stranded RNA (TLR3/dsRNA) complex, and D-amino acid oxidase (DAO).

BT2 is a BCKDC kinase (BDK) inhibitor with an IC50 of 3.19 μM. BT2 binding to BDK triggers helix movements in the N-terminal domain, resulting in the dissociation of BDK from the branched-chain α-ketoacid dehydrogenase complex (BCKDC)[1]. BT2 (compound 4) is also a potent and selective Mcl-1 inhibitor with a Ki value of 59 μM[2].

Safety

• Symbol(GHS): GHS07
• Signal word: Warning
• Hazard statements: H315-H319-H302-H335
• Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
• WGK Germany: WGK 3
• Storage Class: 11 - Combustible Solids