2136287-66-4 | 7,8-difluorodibenzo[b,e]thiepin-11(6H)-one

CAS:2136287-66-4 | 7,8-difluorodibenzo[b,e]thiepin-11(6H)-one,Description

“7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” is a chemical compound with the molecular formula C14H10F2OS¹². It has a molecular weight of 264.29 g/mol“7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” is a chemical compound with the molecular formula C14H10F2OS12" h="ID=SERP,5015.1">¹“7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” is a chemical compound with the molecular formula C14H10F2OS12" h="ID=SERP,5015.1">². This compound is also known by other names such as “7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol” and "Baloxavir Impurity 8"¹.

Synthesis Analysis

The synthesis of “7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” is a key step in the preparation of Baloxavir Marboxil, an antiviral drug³. The details of the synthesis process are proprietary and may not be publicly available.
 

Molecular Structure Analysis

The InChI string for “7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” is InChI=1S/C14H10F2OS/c15-11-6-5-8-10 (13 (11)16)7-18-12-4-2-1-3-9 (12)14 (8)17/h1-6,14,17H,7H2¹. The Canonical SMILES string is C1C2=C (C=CC (=C2F)F)C (C3=CC=CC=C3S1)O¹.
 

Chemical Reactions Analysis

The specific chemical reactions involving “7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” are not readily available in the public domain. Further research and experimentation would be required to elucidate these reactions.
 

Physical And Chemical Properties Analysis

“7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” has a density of 1.4±0.1 g/cm3². Its boiling point is 379.5±42.0 °C at 760 mmHg“7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” has a density of 1.4±0.1 g/cm32" h="ID=SERP,5015.1">². The compound has a topological polar surface area of 45.5 Ų¹ and a complexity of 302¹.
 

Scientific Research Applications

Spectroscopic Characterization

7,8-Difluorodibenzo[b,e]thiepin derivatives have been extensively characterized using spectroscopic techniques. Kolehmainen et al. (2007) investigated eight 6-arylidenedibenzo[b,e]thiepin derivatives, including those similar to 7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one, using NMR and IR spectroscopy. They provided detailed insights into the molecular structure and substituent effects of these compounds (Kolehmainen et al., 2007).

Synthetic Pathways

Innovative synthetic pathways for compounds related to 7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one have been developed. Wang et al. (2022) demonstrated a fast and efficient synthesis of racemic baloxavir, an intermediate that includes the 7,8-difluorodibenzo[b,e]thiepin structure, using solid acid catalysts under microwave conditions (Wang et al., 2022).

Structural Analysis and Characterization

The structural analysis and characterization of new dibenzo[b,e]thiepine derivatives, including those structurally related to 7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one, have been reported. Ilie et al. (2009) discussed the synthesis, IR, and NMR spectral data, and elemental analysis of these compounds, providing a comprehensive understanding of their chemical properties (Ilie et al., 2009).

Chromatographic Analysis

Chromatographic techniques have been applied to study derivatives of 7,8-Difluorodibenzo[b,e]thiepin. Agrawal and Khadikar (2003) modeled the chromatographic capacity factor for a series of derivatives, enhancing the understanding of their physicochemical properties (Agrawal & Khadikar, 2003).

Safety And Hazards

The safety and hazards associated with “7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” are not specified in the available resources. As with all chemicals, appropriate safety measures should be taken when handling this compound.

Future Directions

The future directions for “7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one” could involve further exploration of its role in the synthesis of antiviral drugs like Baloxavir Marboxil³. Additionally, studies could be conducted to understand its chemical reactions and mechanism of action in more detail.

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