7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one

Base Information

• Chemical Name: 7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one
• CAS No.: 135420-39-2
• Molecular Formula: C₁₆H₂₁NO₃S
• Molecular Weight: 307.414
• DSSTox Substance ID: DTXSID20928999
• Mol file: 135420-39-2.mol

Synonyms:BRN 4325341;2H-1,4-Benzoxazin-3(4H)-one, 7-(2-((ethylthio)methyl)-1-oxobutyl)-4-methyl-;7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one;135420-39-2;DTXSID20928999;LS-42003;7-{2-[(Ethylsulfanyl)methyl]butanoyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

Chemical Property of 7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one

Chemical Property:

• Vapor Pressure: 4.24E-12mmHg at 25°C
• Boiling Point: 548.9°Cat760mmHg
• Flash Point: 285.8°C
• Density: 1.167g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 307.12421471
• Heavy Atom Count: 21
• Complexity: 388

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CSCC)C(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C

Technology Process of 7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one

There total 5 articles about 7-(2-((Ethylthio)methyl)-1-oxobutyl)-4-methyl-2H-1,4-benzoxazin-3(4H)-one 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: 87.0%

7-<2-methylenebutanoyl>-4-methyl-2H-1,4-benzoxazin-3(4H)-one (116337-81-6) + ethanethiol (75-08-1) → 7-<2-(ethylthiomethyl)-butyryl>-4-methyl-2,3-dihydro-benzoxazin-<1,4>-3-one (135420-39-2)

Guidance literature:

With triethylamine; for 72h;

Reference yield:

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) → 7-<2-(ethylthiomethyl)-butyryl>-4-methyl-2,3-dihydro-benzoxazin-<1,4>-3-one (135420-39-2)

Guidance literature:

Multi-step reaction with 5 steps

1: 80 percent / polyphosphoric acid / 1.5 h / 100 °C

2: 70 percent / aq. sodium hydroxide / Heating

3: 85 percent / sodium hydrogencarbonate / butan-2-one; H₂O / 8 h / 90 °C

4: 85 percent / acetic anhydride / 3 h / 90 - 100 °C

5: 87 percent / triethylamine / 72 h

With sodium hydroxide; PPA; acetic anhydride; sodium hydrogencarbonate; triethylamine; In water; butanone;

Reference yield:

1-(3-Hydroxy-4-methylamino-phenyl)-butan-1-one (123172-48-5) → 7-<2-(ethylthiomethyl)-butyryl>-4-methyl-2,3-dihydro-benzoxazin-<1,4>-3-one (135420-39-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / sodium hydrogencarbonate / butan-2-one; H₂O / 8 h / 90 °C

2: 85 percent / acetic anhydride / 3 h / 90 - 100 °C

3: 87 percent / triethylamine / 72 h

With acetic anhydride; sodium hydrogencarbonate; triethylamine; In water; butanone;

upstream raw materials:

7-<2-methylenebutanoyl>-4-methyl-2H-1,4-benzoxazin-3(4H)-one

ethanethiol

3-methylbenzo[d]oxazol-2(3H)-one

1-(3-Hydroxy-4-methylamino-phenyl)-butan-1-one