3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide

Base Information

• Chemical Name: 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide
• CAS No.: 26638-53-9
• Molecular Formula: C14H10ClNO3S
• Molecular Weight: 307.757
• Hs Code.: 2933990090
• European Community (EC) Number: 247-865-2
• UNII: 3S1W61H5ZK
• DSSTox Substance ID: DTXSID40949469
• Nikkaji Number: J248.984H
• Wikidata: Q72453876
• Mol file: 26638-53-9.mol

Synonyms:26638-53-9;3-CHLORO-6-METHYL-DIBENZO[C,F][1,2]THIAZEPIN-11(6H)-ONE 5,5-DIOXIDE;3-CHLORO-6,11-DIHYDRO-6-METHYL-5,5,11-TRIOXODIBENZO[C,F][1,2]THIAZEPINE;3-Chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-Dioxide;3S1W61H5ZK;3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one;MFCD07368146;3-Chloro-6-methyl-dibenzo(c,f)(1,2)thiazepin-11(6H)-one 5,5-dioxide;3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo(c,f)(1,2)thiazepine;C14H10ClNO3S;3-Chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6H)-one5,5-dioxide;RGOFXWXKWORKIP-UHFFFAOYSA-N;EINECS 247-865-2;3-Chloro-6,11,-dihydro-6-methyl,5,511-trioxodibenzo[c,f][1,2]thiazepine;UNII-3S1W61H5ZK;SCHEMBL4258034;DTXSID40949469;8-chloro-10-dioxo-11-methyl-dibenzo[c,f][1,2]thiazepine-5-one;AC-231;AKOS015889342;DS-10535;SY030958;AM20040055;CS-0144521;NS00051067;A818540;TIANEPTINE SODIUM IMPURITY C [EP IMPURITY];Q-100334;3-Chloro-6-methyl-5H-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5,11(6H)-trione;3-CHLORO-6-METHYLDIBENZO(C,F)(1,2)THIAZEPIN-11(6H)-ONE S,S-DIOXIDE;DIBENZO(C,F)(1,2)THIAZEPIN-11(6H)-ONE, 3-CHLORO-6-METHYL-, 5,5-DIOXIDE;3-Chloro-6 pound not11-dihydro-6-methyl-5 pound not5 pound not11-trioxodibenzo[c pound notf][1 pound not2]thiazepine;3-chloro-6-methyl-5,5-dioxo-benzo[c][2,1]benzothiazepin-11-one;3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

Chemical Property of 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide

Chemical Property:

• Appearance/Colour: almost white powder
• Vapor Pressure: 6.33E-10mmHg at 25°C
• Refractive Index: 1.647
• Boiling Point: 494.6 °C at 760 mmHg
• PKA: -4.99±0.20(Predicted)
• Flash Point: 252.9 °C
• PSA: 62.83000
• Density: 1.466 g/cm³
• LogP: 3.85530
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 307.0069920
• Heavy Atom Count: 20
• Complexity: 501

Purity/Quality:

99.9% ^*data from raw suppliers

3-Chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6H)-one5,5-Dioxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl
• Uses: A metabolite of Tianeptine antidepressant. A triazine derivative as potent modulators of multidrug resistance. A metabolite of Tianeptine, an antidepressant. A triazine derivative as potent modulators of multidrug resistance.

Technology Process of 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide

There total 5 articles about 3-Chloro-6-methyl-dibenzo[C,F][1,2]thiazepin-11(6H)-one 5,5-dioxide 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: 96.4%

4-chloro-2-(N-methyl-N-phenylaminesulfonyl)benzoic acid methyl ester (914221-64-0) → 8-chloro-10,10-dioxo-11-methyl-5,11-dihydrodibenzo<1,2>thiazepin-5-one (26638-53-9)

Guidance literature:

With sulfuric acid; at 40 - 65 ℃; for 5h; Reagent/catalyst; Temperature; Large scale; Green chemistry;

Reference yield: 94.9%

2-(N-methyl-N-phenyl-aminesulfonyl)-4-chloro benzoic acid → 8-chloro-10,10-dioxo-11-methyl-5,11-dihydrodibenzo<1,2>thiazepin-5-one (26638-53-9)

Guidance literature:

2-(N-methyl-N-phenyl-aminesulfonyl)-4-chloro benzoic acid; With thionyl chloride; In dichloromethane; at 40 - 44 ℃; for 4h;

With titanium tetrachloride; at 40 - 44 ℃; for 3h; Time;

Reference yield:

→ 8-chloro-10,10-dioxo-11-methyl-5,11-dihydrodibenzo<1,2>thiazepin-5-one (26638-53-9)

Guidance literature:

/BRN= 150627/,AlCl3;

upstream raw materials:

4-chloro-2-(N-methyl-N-phenylaminesulfonyl)benzoic acid methyl ester

para-chlorotoluene

5-chloro-2-methyl-benzene-sulfonyl chloride

Downstream raw materials:

7-(((11RS)-3-chloro-6-methyl-6,11-dihydro-dibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanenitrile S,S-dioxide

tianeptine

ethyl 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoate

5,8-dichloro-10,10-dioxo-11-methyl-5,11-dihydrodibenzo<1,2>thiazepine

Refernces

• 1、 -. "Preparation method of tianeptine sodium intermediate". Paragraph 0017. . Retrieved 2016/11/21.