Dibenzo[b,e]thiepin-11(6H)-one

Base Information

• Chemical Name: Dibenzo[b,e]thiepin-11(6H)-one
• CAS No.: 1531-77-7
• Molecular Formula: C14H10OS
• Molecular Weight: 226.299
• Hs Code.: 2934999090
• European Community (EC) Number: 216-241-1
• DSSTox Substance ID: DTXSID50165219
• Nikkaji Number: J206.753F
• Wikidata: Q72463502
• Mol file: 1531-77-7.mol

Synonyms:Dibenzo[b,e]thiepin-11(6H)-one;1531-77-7;6,11-Dihydrodibenzo[b,e]thiepin-11-one;6H-benzo[c][1]benzothiepin-11-one;Dibenzo(b,e)thiepin-11(6H)-one;6,11-Dihydrodibenzo(b,e)thiepin-11-one;EINECS 216-241-1;MFCD02093738;Dibenz[b,e]thiepin-11(6H)-one;1-Oxo-6,11-dihydrodibenzo[b,e]thiepin;SCHEMBL86279;DTXSID50165219;BAA53177;dibenzo[b,e]thiepin-11-(6H)-one;AKOS015889389;6,11-Dihydrodibenzo[b,e]thiepin-11-on;AC-15770;AS-50240;SY037757;11-Oxo-6,11-Dihydrodibenzo[b,c]thiepin;11-Oxo-6,11-dihydrodibenzo(b,e).thiepin;CS-0155916;D3416;FT-0607224;O11519;6,11-Dihydrodibenzo[b,e]thiepin-11-one, 98%;EN300-6759325;AE-641/25000611;W-108040;9-thiatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

Chemical Property of Dibenzo[b,e]thiepin-11(6H)-one

Chemical Property:

• Appearance/Colour: off-white crystalline powder
• Vapor Pressure: 8.78E-07mmHg at 25°C
• Melting Point: 86-88 °C(lit.)
• Refractive Index: 1.664
• Boiling Point: 405.4 °C at 760 mmHg
• Flash Point: 232.6 °C
• PSA: 42.37000
• Density: 1.258 g/cm³
• LogP: 3.52330
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 226.04523611
• Heavy Atom Count: 16
• Complexity: 276

Purity/Quality:

≥98.0% ^*data from raw suppliers

Homothioxanthone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1
• Uses: Homothioxanthone is used to inhibit dengue virus replication. 6,11-Dihydrodibenzo[b,e]thiepin-11-one may be used as a starting reagent in the synthesis of 6,11-dihydrodibenzo[b,e]thiepin-11-one 5,5-dioxide.

Technology Process of Dibenzo[b,e]thiepin-11(6H)-one

There total 19 articles about Dibenzo[b,e]thiepin-11(6H)-one 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: 76.0%

2-[(phenylthio)methyl]benzoic acid (1699-03-2) → dibenzo[b,e]thiepin-11(6H)-one (1531-77-7)

Guidance literature:

With PPA; at 100 ℃; for 4h;

DOI:10.1248/cpb.38.1066

Reference yield: 65.0%

C14H11FOS → dibenzo[b,e]thiepin-11(6H)-one (1531-77-7)

Guidance literature:

With trimethylsilyl trifluoromethanesulfonate; In dichloromethane; at 20 ℃;

DOI:10.1016/j.tet.2016.06.029

Reference yield: 38.0%

C14H10BrNS → dibenzo[b,e]thiepin-11(6H)-one (1531-77-7)

Guidance literature:

C₁₄H₁₀BrNS; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water;

DOI:10.1016/j.tetlet.2015.07.043

upstream raw materials:

1-chloro-3-(2-tetrahydropyranyloxy)propane

6,11-dihydrodibenzo[b,e]thiepin-11-carbonitrile

2-[(phenylthio)methyl]benzoic acid

3-(Dimethylamino)propyl chloride

Downstream raw materials:

8-(1-methyl-4-piperidyl)dibenzothiepin-11(6H)-one

11-(1-methyl-4-piperidylidene)-6,11-dihydrodibenzothiepin

11-Phenyl-6,11-dihydrodibenzothiepin-11-ol

6,11-dihydrodibenzo[b,e]thiepin-11-ol

Refernces

• 1、 Akiyama, Toshiyuki,Hasegawa, Yasushi,Kawai, Makoto,Miyagawa, Masayoshi,Noshi, Takeshi,Shishido, Takao,Taoda, Yoshiyuki,Tomita, Kenji,Yoshida, Ryu. "Dihydrodibenzothiepine: Promising hydrophobic pharmacophore in the influenza cap-dependent endonuclease inhibitor". . . Retrieved 2020/09/22.
• 2、 Farrokh, John,Campos, Catherine,Hunt, David A.. "A Parham cyclization approach to diaryl-fused seven-membered ring heterocyclic ketones". . p. 5245 - 5247. Retrieved 2015/08/19.