ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate

Base Information

• Chemical Name: ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate
• CAS No.: 5993-03-3
• Molecular Formula: C25H26N2O7S
• Molecular Weight: 498.5481
• DSSTox Substance ID: DTXSID10417302
• Wikidata: Q82227118

Synonyms:STK040236;5993-03-3;HMS596E20;DTXSID10417302;SMSF0010864;AKOS001628089;CB07574;BIM-0005458.P001;ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate;ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]thio}acetate

Chemical Property of ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate

Chemical Property:

• Density: 1.314g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 498.14607235
• Heavy Atom Count: 35
• Complexity: 810

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CSCCOC1=C(C=C(C=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C)OC
• Isomeric SMILES: CCOC(=O)CSCCOC1=C(C=C(C=C1)/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)C)OC

Technology Process of ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate

There total 2 articles about ethyl {[2-(2-methoxy-4-{(Z)-[1-(4-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}phenoxy)ethyl]sulfanyl}acetate 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:

(1,1-dimethyl-but-2-ynyl)-methyl-amine (2997-79-7) + methyloxirane (75-56-9,16033-71-9) → 2-<(1,1-Dimethyl-but-2-inyl)-methyl-amino>-propan-1-ol (5993-03-3)

Guidance literature:

In methanol; at 60 ℃; for 16h;

DOI:10.1021/jo01339a026

Reference yield:

(1,1-dimethyl-prop-2-ynyl)-methyl-amine (2978-63-4) → 2-<(1,1-Dimethyl-but-2-inyl)-methyl-amino>-propan-1-ol (5993-03-3)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) NaNH₂, liq. NH₃, Et₂O, (ii) /BRN= 969135/

2: methanol / 16 h / 60 °C

In methanol;

DOI:10.1021/jo01339a026

Reference yield:

2-<(1,1-Dimethyl-but-2-inyl)-methyl-amino>-propan-1-ol (5993-03-3) → (+/-)-3,4,5,5,7-Pentamethyl-2,3,4,5-tetrahydro-<1,4>-oxazepin (5932-95-6)

Guidance literature:

With potassium hydroxide; In xylene; for 4h; Heating;

DOI:10.1021/jo01339a026

upstream raw materials:

(1,1-dimethyl-but-2-ynyl)-methyl-amine

methyloxirane

(1,1-dimethyl-prop-2-ynyl)-methyl-amine

Downstream raw materials:

(+/-)-3,4,5,5,7-Pentamethyl-2,3,4,5-tetrahydro-<1,4>-oxazepin

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