(1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide

Base Information

• Chemical Name: (1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide
• CAS No.: 118288-67-8
• Molecular Formula: C18H13 Cl N2 O2 S
• Molecular Weight: 356.826
• DSSTox Substance ID: DTXSID00922652
• Nikkaji Number: J386.851F
• Wikipedia: Y-23684
• Wikidata: Q8045691
• ChEMBL ID: CHEMBL4759894
• Mol file: 118288-67-8.mol

Synonyms:(1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide;2-(4-chlorophenyl)-5,6-dihydro-(1)-benzothiepino(5,4-c)pyridazin-3(2H)-one-7-oxide;Y 23684;Y-23684

Chemical Property of (1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide

Chemical Property:

• Vapor Pressure: 1.6E-14mmHg at 25°C
• Boiling Point: 603.6°Cat760mmHg
• Flash Point: 318.8°C
• PSA: 71.17000
• Density: 1.48g/cm³
• LogP: 4.08230
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 356.0386265
• Heavy Atom Count: 24
• Complexity: 610

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl

Technology Process of (1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide

There total 5 articles about (1)Benzothiepino(5,4-c)pyridazin-3(2H)-one, 2-(4-chlorophenyl)-5,6-dihydro-, 7-oxide 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: 74.0%

2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-c]-pyridazin-3(2H)-one (118288-65-6) → 2-(4-chlorophenyl)-5,6-dihydro-(1)benzothiepino[5,4-c]pyridazine-3(2H)-one 7-oxide (118288-67-8)

Guidance literature:

With formic acid; dihydrogen peroxide; at 5 - 10 ℃; for 1h;

DOI:10.1248/cpb.39.2556

Reference yield:

4-chlorophenylhydrazine hydrochloride (1073-70-7) → 2-(4-chlorophenyl)-5,6-dihydro-(1)benzothiepino[5,4-c]pyridazine-3(2H)-one 7-oxide (118288-67-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / NaOAc / ethanol / Heating

2: 88 percent / Br₂, AcOH / 1 h / 40 - 45 °C

3: 74 percent / 30percent H₂O₂, HCO₂H / 1 h / 5 - 10 °C

With formic acid; dihydrogen peroxide; bromine; sodium acetate; acetic acid; In ethanol;

DOI:10.1248/cpb.39.2556

Reference yield:

5-Oxo-2,3,4,5-tetrahydro-1-benzothiepin-4-acetic acid (118288-39-4) → 2-(4-chlorophenyl)-5,6-dihydro-(1)benzothiepino[5,4-c]pyridazine-3(2H)-one 7-oxide (118288-67-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / NaOAc / ethanol / Heating

2: 88 percent / Br₂, AcOH / 1 h / 40 - 45 °C

3: 74 percent / 30percent H₂O₂, HCO₂H / 1 h / 5 - 10 °C

With formic acid; dihydrogen peroxide; bromine; sodium acetate; acetic acid; In ethanol;

DOI:10.1248/cpb.39.2556

upstream raw materials:

2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-c]-pyridazin-3(2H)-one

4-chlorophenylhydrazine hydrochloride

5-Oxo-2,3,4,5-tetrahydro-1-benzothiepin-4-acetic acid

2-(4-chlorophenyl)-4,4a,5,6-tetrahydro-⁽¹⁾benzothiepino[5,4-c]pyridazine-3(2H)-one