3-(1,4-Diazepan-1-yl)benzo[d]isothiazole

Base Information

• Chemical Name: 3-(1,4-Diazepan-1-yl)benzo[d]isothiazole
• CAS No.: 99748-44-4
• Molecular Formula: C₁₂H₁₅N₃S
• Molecular Weight: 233.337
• DSSTox Substance ID: DTXSID60544036
• Wikidata: Q82421009
• Mol file: 99748-44-4.mol

Synonyms:3-(1,4-Diazepan-1-yl)benzo[d]isothiazole;99748-44-4;3-(1,4-Diazepan-1-yl)-1,2-benzothiazole;SCHEMBL9722339;DTXSID60544036;AKOS002435319

Chemical Property of 3-(1,4-Diazepan-1-yl)benzo[d]isothiazole

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 233.09866866
• Heavy Atom Count: 16
• Complexity: 236

Purity/Quality:

99.0%Min ^*data from raw suppliers

3-(1,4-DIAZEPAN-1-YL)BENZO[D]ISOTHIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=NSC3=CC=CC=C32

Technology Process of 3-(1,4-Diazepan-1-yl)benzo[d]isothiazole

There total 5 articles about 3-(1,4-Diazepan-1-yl)benzo[d]isothiazole 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:

2,2'-dithiodibenzoic acid dichloride (19602-82-5) → 3-[1,4]Diazepan-1-yl-benzo[d]isothiazole (99748-44-4)

Guidance literature:

Multi-step reaction with 4 steps

1: Cl₂ / CH₂Cl₂

2: concd NH₄OH / CH₂Cl₂ / 1 h

3: 77 percent / POCl₃ / 3.5 h / 20 - 120 °C

4: 24 h / 125 °C

With ammonium hydroxide; chlorine; trichlorophosphate; In dichloromethane;

DOI:10.1021/jm00153a010

Reference yield:

2,2'-dithiobenzoic acid (119-80-2) → 3-[1,4]Diazepan-1-yl-benzo[d]isothiazole (99748-44-4)

Guidance literature:

Multi-step reaction with 5 steps

1: 71 percent / SOCl₂ / dimethylformamide; toluene / 18 h / 75 °C

2: Cl₂ / CH₂Cl₂

3: concd NH₄OH / CH₂Cl₂ / 1 h

4: 77 percent / POCl₃ / 3.5 h / 20 - 120 °C

5: 24 h / 125 °C

With ammonium hydroxide; thionyl chloride; chlorine; trichlorophosphate; In dichloromethane; N,N-dimethyl-formamide; toluene;

DOI:10.1021/jm00153a010

Reference yield:

2-chlorosulfenylbenzoyl chloride (3950-02-5) → 3-[1,4]Diazepan-1-yl-benzo[d]isothiazole (99748-44-4)

Guidance literature:

Multi-step reaction with 3 steps

1: concd NH₄OH / CH₂Cl₂ / 1 h

2: 77 percent / POCl₃ / 3.5 h / 20 - 120 °C

3: 24 h / 125 °C

With ammonium hydroxide; trichlorophosphate; In dichloromethane;

DOI:10.1021/jm00153a010

upstream raw materials:

1,4-Diazacycloheptane

3-chloro-1,2-benzisothiazole

2,2'-dithiodibenzoic acid dichloride

1,2-benzisothiazolin-3-one

Refernces