Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)-

Base Information

• Chemical Name: Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)-
• CAS No.: 123226-52-8
• Molecular Formula: C₂₃H₂₀FNO₅S₂
• Molecular Weight: 473.546
• DSSTox Substance ID: DTXSID80924417
• Nikkaji Number: J516.893G
• ChEMBL ID: CHEMBL326329
• Mol file: 123226-52-8.mol

Synonyms:123226-52-8;Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)-;C23H20FNO5S2;CHEMBL326329;SCHEMBL9371532;DTXSID80924417;C23-H20-F-N-O5-S2;LS-61619;L002726;11-({2-[(4-Fluorobenzene-1-sulfonyl)amino]ethyl}sulfanyl)-6,11-dihydrodibenzo[b,e]oxepine-2-carboxylic acid;11-[[2-[[(4-Fluorophenyl)sulfonyl]amino]ethyl]thio]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid

Chemical Property of Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)-

Chemical Property:

• Vapor Pressure: 1.43E-18mmHg at 25°C
• Boiling Point: 664.6°C at 760 mmHg
• Flash Point: 355.8°C
• Density: 1.49g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 473.07669325
• Heavy Atom Count: 32
• Complexity: 737

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)O)SCCNS(=O)(=O)C4=CC=C(C=C4)F

Technology Process of Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)-

There total 6 articles about Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-(((4-fluorophenyl)sulfonyl)amino)ethyl)thio)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

11-[2-(4-Fluoro-benzenesulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid methyl ester (142424-02-0) → 11-[2-[(4-Fluorophenylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid (123226-52-8)

Guidance literature:

With sodium hydroxide; In methanol; water; for 2.5h; Heating;

DOI:10.1021/jm00096a016

Reference yield:

methyl 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-carboxylate (79669-87-7) → 11-[2-[(4-Fluorophenylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid (123226-52-8)

Guidance literature:

Multi-step reaction with 5 steps

1: NaBH₄ / methanol

2: p-toluenesulfonic acid

3: 96 percent / BF₃*Et₂O / CH₂Cl₂ / 3 h / Ambient temperature

4: Et₃N / CH₂Cl₂ / 3 h / Ambient temperature

5: 10 N aq. NaOH / H₂O; methanol / 2.5 h / Heating

With sodium hydroxide; sodium tetrahydroborate; boron trifluoride diethyl etherate; toluene-4-sulfonic acid; triethylamine; In methanol; dichloromethane; water;

DOI:10.1021/jm00096a016

Reference yield:

methyl 6,11-dihydro-11-hydroxydibenz[b,e]oxepin-2-carboxylate (79669-90-2) → 11-[2-[(4-Fluorophenylsulfonyl)amino]ethyl]thio-6,11-dihydrodibenz-[b,e]oxepin-2-carboxylic acid (123226-52-8)

Guidance literature:

Multi-step reaction with 4 steps

1: p-toluenesulfonic acid

2: 96 percent / BF₃*Et₂O / CH₂Cl₂ / 3 h / Ambient temperature

3: Et₃N / CH₂Cl₂ / 3 h / Ambient temperature

4: 10 N aq. NaOH / H₂O; methanol / 2.5 h / Heating

With sodium hydroxide; boron trifluoride diethyl etherate; toluene-4-sulfonic acid; triethylamine; In methanol; dichloromethane; water;

DOI:10.1021/jm00096a016

upstream raw materials:

11-[2-(4-Fluoro-benzenesulfonylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid methyl ester

methyl 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-carboxylate

methyl 6,11-dihydro-11-hydroxydibenz[b,e]oxepin-2-carboxylate

methyl 11-methoxy-6,11-dihydrodibenz[b,e]oxepin-2-carboxylate