Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)-

Base Information

• Chemical Name: Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)-
• CAS No.: 111885-17-7
• Molecular Formula: C23H27 N O5 S
• Molecular Weight: 429.537
• DSSTox Substance ID: DTXSID20920594
• Nikkaji Number: J492.870I
• Mol file: 111885-17-7.mol

Synonyms:4-(3,4-Dimethoxy-6-methyl-2,5-benzoquinonyl)-4-phenyl-1-thiomorpholino-1-oxobutane;111885-17-7;Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)-;SCHEMBL10708500;DTXSID20920594;SUN-4757;LS-152773;2,3-Dimethoxy-5-methyl-6-[4-oxo-1-phenyl-4-(thiomorpholin-4-yl)butyl]cyclohexa-2,5-diene-1,4-dione

Chemical Property of Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)-

Chemical Property:

• Vapor Pressure: 1.68E-17mmHg at 25°C
• Boiling Point: 664°Cat760mmHg
• Flash Point: 355.4°C
• Density: 1.26g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 429.16099414
• Heavy Atom Count: 30
• Complexity: 745

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCC(=O)N2CCSCC2)C3=CC=CC=C3

Technology Process of Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)-

There total 5 articles about Thiomorpholine, 4-(4-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-1-oxo-4-phenylbutyl)- 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:

2,3-dimethoxy-5-methylbenzene-1,4-diol (3066-90-8) → SUN4757 (111885-17-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 19 percent / polyhosphoric acid / 5 h / Ambient temperature

2: toluene / 6 h / Heating

3: cerium ammonium nitrite (CAN) / acetonitrile; H₂O / 0.17 h / Ambient temperature

With ammonium cerium(IV) nitrate; polyhosphoric acid; In water; toluene; acetonitrile;

DOI:10.1248/cpb.40.2382

Reference yield:

4-(2,5-Dihydroxy-3,4-dimethoxy-6-methyl-phenyl)-4-phenyl-1-thiomorpholin-4-yl-butan-1-one → SUN4757 (111885-17-7)

Guidance literature:

With ammonium cerium(IV) nitrate; In water; acetonitrile; for 0.166667h; Yield given; Ambient temperature;

DOI:10.1248/cpb.40.2382

Reference yield:

4,5-dihydro-5-phenyl-2(3H)-furanone (1008-76-0) → SUN4757 (111885-17-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 19 percent / polyhosphoric acid / 5 h / Ambient temperature

2: toluene / 6 h / Heating

3: cerium ammonium nitrite (CAN) / acetonitrile; H₂O / 0.17 h / Ambient temperature

With ammonium cerium(IV) nitrate; polyhosphoric acid; In water; toluene; acetonitrile;

DOI:10.1248/cpb.40.2382

upstream raw materials:

4,5-dihydro-5-phenyl-2(3H)-furanone

2,3-dimethoxy-5-methylbenzene-1,4-diol

8,9-Dimethoxy-7-hydroxy-6-methyl-5-phenyl-2-oxo-2,3,4,5-tetrahydro-1-benzoxepin