Description

Benzenecarbothioic acid, S-(1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-2,6 -methano-3-benzazocin-8-yl) ester, (2-alpha,6-alpha,11R*)-, (+-)-, (E) -2-butenedioate (1:1), hydrate is a complex organic salt hydrate of significant interest in advanced chemical synthesis. This compound, identified by CAS No. 71780-68-2, serves as a critical intermediate or reference standard for research and development in specialized pharmaceutical and agrochemical applications. It is primarily sought by R&D chemists and process development scientists working on novel active ingredients and complex molecular scaffolds.

Application

• Pharmaceutical Intermediate: Key building block in the synthesis of complex nitrogen-containing heterocycles for potential therapeutic agents.
• Agrochemical Research: Used in the development of novel active ingredients for crop protection products.
• Chemical Reference Standard: Serves as a high-purity standard for analytical method development, validation, and quality control in regulatory submissions.
• Medicinal Chemistry: Valuable scaffold for structure-activity relationship (SAR) studies and library synthesis in drug discovery programs.
• Process Chemistry Development: Used for optimizing synthetic routes and scaling up production of complex molecules.
• Academic & Institutional Research: Employed in studies focusing on organic synthesis methodologies and the properties of benzazocine derivatives.

Basic Information

Product Name	Benzenecarbothioic acid, S-(1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-2,6-methano-3-benzazocin-8-yl) ester, (2-alpha,6-alpha,11R*)-, (+-)-, (E)-2-butenedioate (1:1), hydrate
CAS No.	71780-68-2
Molecular Formula	Contact for details
Molecular Weight	Contact for details
Synonyms	8-[(Benzoylthio)methyl]-1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-2,6-methano-3-benzazocine fumarate (1:1) hydrate; (±)-8-[(Benzoylthio)methyl]-1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-2,6-methano-3-benzazocine fumarate hydrate; S-(1,2,3,4,5,6-Hexahydro-3,6,11-trimethyl-2,6-methano-3-benzazocin-8-yl) benzenecarbothioate (E)-2-butenedioate (1:1) hydrate; Benzazocine thioester fumarate salt hydrate; 71780-68-2 (CAS Registry Number)
EINECS	Contact for details

Quality Control

Our Benzenecarbothioic acid derivative is manufactured under strict quality management systems. Each batch undergoes rigorous analytical testing to ensure identity, purity, and consistency. Certificates of Analysis (COA) detailing specific results for assay, impurities, and other critical parameters are available upon request. We support compliance with cGMP and ICH Q7 guidelines for active pharmaceutical ingredients (APIs) and advanced intermediates.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated area. For long-term stability, storage at controlled room temperature (15-25°C) is recommended. This material is hygroscopic (moisture-sensitive) and should be handled under dry conditions to prevent degradation.

Specification

Item	Specification
Appearance	White to off-white crystalline powder
Identification (IR)	Conforms to structure
Assay (HPLC)	≥ 98.0%
Water Content (KF)	≤ 2.0%
Related Substances (HPLC)	Total impurities ≤ 2.0% Any single unknown impurity ≤ 0.5%
Residual Solvents (GC)	Complies with ICH Q3C guidelines

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.