6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol

Base Information

• Chemical Name: 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol
• CAS No.: 81864-47-3
• Molecular Formula: C₉H₈N₂O₂S
• Molecular Weight: 208.241
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60379486
• Wikidata: Q82169324
• ChEMBL ID: CHEMBL1449095
• Mol file: 81864-47-3.mol

Synonyms:81864-47-3;6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol;1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione;6,7-Dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[1,2-d]imidazole-2(3H)-thione;6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole-2-thiol;Maybridge1_002185;Oprea1_185537;MLS000851100;SCHEMBL712673;CHEMBL1449095;HMS547L07;DTXSID60379486;PMTXBVARJFBMAC-UHFFFAOYSA-N;HMS2777J19;1,3,6,7-Tetrahydro-2H-[1,4]dioxino[2,3-f]-benzimidazole-2-thione;BBL010809;CCG-47828;MFCD00114695;STK619589;AKOS005553224;AKOS015888798;SMR000457343;VS-02692;CS-0455898;FT-0620851;SR-01000637421-1;6,7-dihydro-1H-p-dioxino(2,3-f)benzimidazole-2-thiol;6,7-Dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[1,2-d]imidazole-2-thiol;6,7-dihydro-1H-[1.4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol;6,7-dihydro-1H-[1.4]dioxino[2'.3':4.5]benzo[d]imidazole-2-thiol;10,13-dioxa-4,6-diazatricyclo[7.4.0.0?,?]trideca-1,3(7),8-triene-5-thione;10,13-DIOXA-4,6-DIAZATRICYCLO[7.4.0.0(3),?]TRIDECA-1(9),2,4,7-TETRAENE-5-THIOL

Chemical Property of 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol

Chemical Property:

• Vapor Pressure: 3.88E-05mmHg at 25°C
• Melting Point: 300oC
• Boiling Point: 352.3oC at 760 mmHg
• PKA: 11.16±0.20(Predicted)
• Flash Point: 166.9oC
• PSA: 85.94000
• Density: 1.55g/cm3
• LogP: 1.62280
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 208.03064868
• Heavy Atom Count: 14
• Complexity: 237

Purity/Quality:

98%min ^*data from raw suppliers

1,3,6,7-tetrahydro-2H-[1,4]dioxino[2,3-f]benzimidazole-2-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(O1)C=C3C(=C2)NC(=S)N3

Technology Process of 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol

There total 5 articles about 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol 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: 69.0%

7-amino-2,3-dihydro-1,4-benzodioxin-6-ylamine (81927-47-1) + potassium ethyl xanthogenate (140-89-6) → 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol (81864-47-3)

Guidance literature:

In methanol; for 5h;

Reference yield:

N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide (63546-19-0) → 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol (81864-47-3)

Guidance literature:

Multi-step reaction with 4 steps

1: nitric acid; acetic acid / 3 h / 0 - 20 °C

2: sulfuric acid / 6 h / Reflux

3: hydrogen / palladium 10% on activated carbon / methanol / 18 h

4: methanol / 5 h

With sulfuric acid; hydrogen; nitric acid; acetic acid; palladium 10% on activated carbon; In methanol;

Reference yield:

6-amino-3,4-benzodioxane (22013-33-8) → 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol (81864-47-3)

Guidance literature:

Multi-step reaction with 5 steps

1: 3 h / 20 °C

2: nitric acid; acetic acid / 3 h / 0 - 20 °C

3: sulfuric acid / 6 h / Reflux

4: hydrogen / palladium 10% on activated carbon / methanol / 18 h

5: methanol / 5 h

With sulfuric acid; hydrogen; nitric acid; acetic acid; palladium 10% on activated carbon; In methanol;

upstream raw materials:

7-amino-2,3-dihydro-1,4-benzodioxin-6-ylamine

potassium ethyl xanthogenate

N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide

6-amino-3,4-benzodioxane

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