11-Chloro-dibenzo[b,f][1,4]thiazepine

Base Information

• Chemical Name: 11-Chloro-dibenzo[b,f][1,4]thiazepine
• CAS No.: 13745-86-3
• Molecular Formula: C13H8ClNS
• Molecular Weight: 245.732
• Hs Code.: 2934999090
• European Community (EC) Number: 604-020-6
• UNII: GKL3VNL5B7
• DSSTox Substance ID: DTXSID70442155
• Nikkaji Number: J2.782.052B
• Mol file: 13745-86-3.mol

Synonyms:13745-86-3;11-Chlorodibenzo[b,f][1,4]thiazepine;11-chloro-dibenzo[b,f][1,4]thiazepine;6-chlorobenzo[b][1,4]benzothiazepine;Dibenzo[b,f][1,4]thiazepine, 11-chloro-;GKL3VNL5B7;SCHEMBL8470;MLS004820230;DTXSID70442155;ZFOZNNFYECYUQB-UHFFFAOYSA-N;MFCD07782128;AKOS015901404;AC-5342;CS-W005837;11-chlorodibenzo [b,f][1,4]thiazepine;11-chlorodibenzo[b,f][1,4]-thiazepine;AS-63960;SMR003523800;11 -chloro-dibenzo[b,f][1,4]thiazepine;(E)-11-chlorodibenzo[b,f][1,4]thiazepine;FT-0654690;C72504;EN300-103116;A807256;10-chloro-2-thia-9-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaene;10-chloro-2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

Chemical Property of 11-Chloro-dibenzo[b,f][1,4]thiazepine

Chemical Property:

• Appearance/Colour: Pale-Yellow Solid
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.685
• Boiling Point: 384.595 °C at 760 mmHg
• Flash Point: 186.397 °C
• PSA: 37.66000
• Density: 1.329 g/cm³
• LogP: 3.90390
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 245.0065981
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

99% ^*data from raw suppliers

Dibenzo-11-chloro[b,f][1,4]thiazepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)Cl
• Uses: A metabolite of Quetiapine

Technology Process of 11-Chloro-dibenzo[b,f][1,4]thiazepine

There total 19 articles about 11-Chloro-dibenzo[b,f][1,4]thiazepine 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: 99.0%

dibenzo[b,f][1,4]thiazepin-11-one (3159-07-7) → 11-chloro-dibenzo[b,f][1,4]thiazepine (13745-86-3)

Guidance literature:

With trichlorophosphate; In toluene; at 100 ℃; for 12h; Inert atmosphere;

DOI:10.1002/asia.201800264

Reference yield: 65.0%

→ 11-chloro-dibenzo[b,f][1,4]thiazepine (13745-86-3)

Guidance literature:

Reference yield:

dibenzo[b,f][1,4]thiazepin-11-one (3159-07-7) + dibenzo[b,f][1,4]thiazepine(10H)one → 11-chloro-dibenzo[b,f][1,4]thiazepine (13745-86-3)

Guidance literature:

With phosphorus pentachloride; nitrogen; In dichloromethane;

upstream raw materials:

dibenzo[b,f][1,4]thiazepin-11-one

2-((2-aminophenyl)thio)benzoic acid

phenyl [2-(phenylsulphanyl)phenyl]carbamate

2-nitrophenyl phenyl sulfide

Downstream raw materials:

11-(benzylamino)dibenzo[b,f][1,4]thiazepine

11-[4-ethyl-1-piperazinyl]dibenzo[b,f][1,4]thiazepine

Quetiapine

C₂₄H₁₆ClN₃O₃S

Refernces

• 1、 Yamaguchi, Madoka,Tanaka, Kazuo,Chujo, Yoshiki. "Design of Conjugated Molecules Presenting Short-Wavelength Luminescence by Utilizing Heavier Atoms of the Same Element Group". . p. 1342 - 1347. Retrieved 2018.
• 2、 -. "Preparation method of quetiapine fumarate intermediate". Paragraph 0031-0049. . Retrieved 2019/04/26.