The intricate world of chemical synthesis often yields molecules that become indispensable building blocks for advanced applications, particularly in the pharmaceutical sector. 7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one, identified by its CAS number 439089-27-7, is a prime example. This compound is a critical intermediate in the synthesis of Elobixibat, a drug developed to manage chronic constipation by targeting the ileal bile acid transporter. Understanding its chemical profile, including its synthesis and properties, is crucial for any organization looking to procure it from a reliable manufacturer.

Synthesis Pathway: The production of 7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one typically involves the selective bromination of a precursor molecule. A common synthetic route utilizes N-bromosuccinimide (NBS) as the brominating agent. This reaction is usually carried out in organic solvents such as dichloromethane or acetonitrile, often at controlled temperatures to optimize yield and minimize side reactions. The precise reaction conditions and purification methods employed by a chemical manufacturer directly influence the purity and quality of the final product, which is often characterized by its appearance as a white to yellow powder and a purity level of NLT 98.0%.

Chemical Structure and Properties: The molecule features a distinctive bicyclic structure, comprising a fused benzene ring and a seven-membered thiazepine ring containing nitrogen and sulfur atoms. Key structural elements include the bromine atom at the 7-position, two butyl groups at the 3-position, and a methoxy group at the 8-position. Its molecular formula is C₁₈H₂₆BrNO₂S, with a molecular weight of approximately 400.38 g/mol. Crystallographic studies reveal it often adopts a boat conformation in the thiazepine ring, stabilized by specific hydrogen bonding interactions. These structural nuances are fundamental to its reactivity and utility in downstream synthesis.

Applications and Procurement: While the primary application for this intermediate is the synthesis of Elobixibat, its complex structure and the presence of reactive functional groups also make it a candidate for broader chemical research. For pharmaceutical companies aiming to buy this compound, partnering with experienced manufacturers, particularly those in China known for their chemical synthesis capabilities, is a strategic move. Such suppliers can offer competitive pricing, consistent quality, and the technical expertise required for large-scale production.

In conclusion, 7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one is a sophisticated chemical intermediate with a well-defined synthesis and critical role in pharmaceutical development. Its precise chemical profile and the importance of its purity underscore the need for reliable suppliers who can consistently deliver this vital building block for drug manufacturing.