3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Base Information

Chemical Name:3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CAS No.:5662-91-9
Molecular Formula:C₉H₁₄O
Molecular Weight:138.21
Hs Code.:
DSSTox Substance ID:DTXSID20423373

Synonyms:AC1O4P6R;DTXSID20423373;AKOS000358792;SR-01000412224;SR-01000412224-1

Suppliers and Price of 3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Chemical Property:

Vapor Pressure:3.3E-16mmHg at 25°C
XLogP3:5.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:398.0968101
Heavy Atom Count:27
Complexity:473

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC(=CC=C4)Cl)N=N1

Technology Process of 3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

There total 2 articles about 3-(Butylthio)-6-(3-chlorophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 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: 89.0%

: 5623-81-4
2-cyclopentylacetaldehyde

: 2136-75-6
(triphenylphosphoranylidene)acetaldehyde

: 5662-91-9
4-cyclopentylbut-2-enal

Guidance literature:: In benzene; Reflux;

Reference yield:

: 766-00-7
2-cyclopentyl-ethanol

: 5662-91-9
4-cyclopentylbut-2-enal

Guidance literature:: Multi-step reaction with 2 steps

1: pyridinium chlorochromate / dichloromethane / 3 h / 20 °C

2: benzene / Reflux

With pyridinium chlorochromate; In dichloromethane; benzene;

Reference yield:

: 1631-26-1
1-benzyl-1H-pyrrole-2,5-dione

: 5662-91-9
4-cyclopentylbut-2-enal

: 1099-45-2
ethyl (triphenylphosphoranylidene)acetate

: (E)-ethyl 4-((3aS,4S,8aS,8bR)-2-benzyl-1,3-dioxo-1,2,3,3a,4,6,7,8,8a,8b-decahydrocyclopenta[e]isoindol-4-yl)but-2-enoate

: (E)-ethyl 4-((3aR,4R,8aR,8bS)-2-benzyl-1,3-dioxo-1,2,3,3a,4,6,7,8,8a,8b-decahydrocyclopenta[e]isoindol-4-yl)but-2-enoate

: ethyl 4-(2-benzyl-1,3-dioxo-1,2,3,3a,4,6,7,8,8a,8b-decahydrocyclopenta[e]isoindol-4-yl)but-2-enoate

Guidance literature:: 1-benzyl-1H-pyrrole-2,5-dione; 4-cyclopentylbut-2-enal; With C₃₈H₆₃NO₃Si; benzoic acid; In chloroform; at 20 ℃; for 45h; Inert atmosphere;

ethyl (triphenylphosphoranylidene)acetate; In chloroform; at 20 ℃; Overall yield = 25 %; Overall yield = 15 mg; enantioselective reaction; Inert atmosphere;
DOI:10.1039/c5ob02272j