7-bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one RC00166

Manufacturer: Hangzhou Royalchem Co.,LTD.

Website:  www.cnroyalchem.com

【 Providing a complete set of intermediates and impurities for  Elobixibat 】

【 Providing a complete set of intermediates and impurities for  Elobixibat 】

【 Providing a complete set of intermediates and impurities for Elobixibat 】

Product Name:  7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
CAS Registry Number:  439089-27-7
Molecular Formula:  C₁₈H₂₆BrNO₂S
Molecular Weight:  400.37 g/mol

Key Structural Features:

Core Heterocycle:  Benzofused 1,4-thiazepinone scaffold ( benzo[b][1,4]thiazepin-4(5H)-one ), comprising a 7-membered ring with sulfur (thia-) and nitrogen (azepine) atoms fused to a benzene ring.

Substituents:

7-Bromo:  Bromine atom at position 7 on the aromatic ring (electron-withdrawing, facilitates further functionalization).

3,3-Dibutyl:  Two n-butyl chains (-CH₂CH₂CH₂CH₃) attached to the sp³-hybridized carbon (C3) of the thiazepine ring.

8-Methoxy:  Methoxy group (-OCH₃) at position 8 on the aromatic ring (electron-donating, modulates electronic properties).

4(5H)-one:  Lactam (cyclic amide) carbonyl group at position 4.

Physical Properties (Typical):

Appearance:  White to off-white crystalline powder or solid.

Solubility:  Likely soluble in common organic solvents (e.g., DMSO, DMF, dichloromethane, ethyl acetate); sparingly soluble or insoluble in water.

Melting Point:  Specific value supplier-dependent; typically expected >100°C.

Storage:  Store in a cool (< 25°C), dry place, protected from light under inert atmosphere (e.g., nitrogen or argon).

Chemical Properties:

Reactivity:

The bromine atom (7-Br) is susceptible to palladium-catalyzed cross-coupling reactions (e.g., Suzuki, Stille, Negishi) for introducing aryl, heteroaryl, or alkenyl groups.

The lactam carbonyl can participate in nucleophilic addition or reduction reactions.

The methoxy group (8-OMe) can be cleaved under strong acidic conditions (e.g., BBr₃) to reveal a phenolic OH.

The sulfur atom may undergo oxidation to sulfoxide or sulfone.

Stability:  Stable under standard laboratory conditions. Sensitive to strong acids, strong bases, strong oxidizing agents, and prolonged exposure to light/moisture.

Applications & Uses:

Primary Use: Research & Development Chemical.

Medicinal Chemistry:  Key intermediate in the synthesis of novel biologically active compounds, particularly targeting:

Central Nervous System (CNS) disorders.

Cardiovascular diseases.

Metabolic disorders.

Inflammation.
(Its structural similarity to known thiazepine pharmacophores suggests potential modulator activity for various receptors/enzymes).

Organic Synthesis:  Versatile building block for constructing complex heterocyclic frameworks due to its multiple functional handles (Br, OMe, lactam).

Chemical Biology:  Potential probe molecule for target identification or validation studies.

Handling & Safety:

Hazard Statements (Potential - Specifics depend on testing):  May be harmful if swallowed (H302), may cause skin/eye irritation (H315/H319), may cause respiratory irritation (H335).

Precautionary Statements (Preliminary - Specific SDS required):

P261: Avoid breathing dust/fume/gas/mist/vapours/spray.

P264: Wash hands thoroughly after handling.

P271: Use only outdoors or in a well-ventilated area.

P280: Wear protective gloves/protective clothing/eye protection/face protection.

P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Safety Data Sheet (SDS):  Must be consulted and followed rigorously prior to handling.