Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1)

Base Information

• Chemical Name: Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1)
• CAS No.: 155444-09-0
• Molecular Formula: C24H28N2O7S
• Molecular Weight: 488.558
• Mol file: 155444-09-0.mol

Synonyms:155444-09-0;Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1);(E)-but-2-enedioic acid;6-methyl-11-(2-pyrrolidin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;C20H24N2O3S.C4H4O4;LS-61292;C20-H24-N2-O3-S.C4-H4-O4

Chemical Property of Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1)

Chemical Property:

• Vapor Pressure: 3.33E-10mmHg at 25°C
• Boiling Point: 501.9°C at 760 mmHg
• Flash Point: 257.3°C
• PSA: 132.83000
• LogP: 3.82240
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 488.16172241
• Heavy Atom Count: 34
• Complexity: 689

Purity/Quality:

DIBENZO(C,F)(1,2)THIAZEPINE, 6,11-DIHYDRO-6-METHYL-11-(2-(1-PYRROLIDIN YL)ETHOXY)-, 5,5-DIOXIDE(Z)-2-BUTENEDIOATE (1:1) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCCC4.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCCC4.C(=C/C(=O)O)\C(=O)O

Technology Process of Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1)

There total 3 articles about Dibenzo(c,f)(1,2)thiazepine, 6,11-dihydro-6-methyl-11-(2-(1-pyrrolidinyl)ethoxy)-, 5,5-dioxide(Z)-2-butenedioate (1:1) 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: 42.0%

pyrrolidine (123-75-1) + maleic acid (110-16-7,26099-09-2) + 6,11-dihydro-11-(2-bromo)ethoxy-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide (155444-05-6) → 6,11-dihydro-11<2-(pyrrolidino)ethoxy>-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide, maleate (155444-09-0)

Guidance literature:

In tetrahydrofuran; for 24h; Ambient temperature;

DOI:10.1002/ardp.19943270306

Reference yield:

6,11-dihydro-6-methyl-5,5,11-trioxo-dibenzo<1,2>thiazepine (26638-46-0) → 6,11-dihydro-11<2-(pyrrolidino)ethoxy>-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide, maleate (155444-09-0)

Guidance literature:

Multi-step reaction with 3 steps

1: NaBH₄ / methanol; H₂O / Ambient temperature

2: 82 percent / p-toluenesulfonic acid / toluene / 1 h / Heating

3: 42 percent / tetrahydrofuran / 24 h / Ambient temperature

With sodium tetrahydroborate; toluene-4-sulfonic acid; In tetrahydrofuran; methanol; water; toluene;

DOI:10.1002/ardp.19943270306

Reference yield:

6,11-dihydro-11-hydroxy-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide (26638-56-2) → 6,11-dihydro-11<2-(pyrrolidino)ethoxy>-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide, maleate (155444-09-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / p-toluenesulfonic acid / toluene / 1 h / Heating

2: 42 percent / tetrahydrofuran / 24 h / Ambient temperature

With toluene-4-sulfonic acid; In tetrahydrofuran; toluene;

DOI:10.1002/ardp.19943270306

upstream raw materials:

pyrrolidine

maleic acid

6,11-dihydro-11-(2-bromo)ethoxy-6-methyl-dibenzo<1,2>thiazepine S,S-dioxide

6,11-dihydro-6-methyl-5,5,11-trioxo-dibenzo<1,2>thiazepine

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