methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

Base Information

• Chemical Name: methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• CAS No.: 141761-86-6
• Molecular Formula: C11H11NO4
• Molecular Weight: 221.20900
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10576549
• Wikidata: Q82466304
• Mol file: 141761-86-6.mol

Synonyms:141761-86-6;methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate;Methyl 6-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate;methyl 6-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxylate;DTXSID10576549;MFCD14584845;AKOS005073772;Methyl 3,4-dihydro-6-methyl-3-oxo-2H-benzo[b][1,4]oxazine-8-carboxylate;Methyl6-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate;ND-0052;Bis(ethylcyclopentadienyl)zirconiumdichloride;J-522560;2H-1,4-Benzoxazine-8-carboxylic acid, 3,4-dihydro-6-methyl-3-oxo-, methyl ester

Chemical Property of methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

Chemical Property:

• Boiling Point: 431.6±45.0 °C(Predicted)
• PKA: 12.20±0.20(Predicted)
• PSA: 64.63000
• Density: 1.271±0.06 g/cm3(Predicted)
• LogP: 1.25050
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 304

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C2C(=C1)NC(=O)CO2)C(=O)OC

Technology Process of methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

There total 4 articles about methyl 6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate 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:

3-(2-Chloro-acetylamino)-2-hydroxy-5-methyl-benzoic acid methyl ester → 6-Methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid methyl ester (141761-86-6)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃; for 2h; Yield given;

DOI:10.1248/cpb.40.624

Reference yield:

methyl 6-hydroxy-m-toluate (22717-57-3) → 6-Methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid methyl ester (141761-86-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 85.3 percent / HNO₃, conc. H₂SO₄ / 1 h / 0 - 5 °C

2: 69 percent / 0.78N aq. NH₄Cl, Fe / toluene / 1 h / 85 - 90 °C

3: aq. NaHCO₃ / CHCl₃ / 2 h / 0 - 10 °C

4: K₂CO₃ / dimethylformamide / 2 h / 70 °C

With sulfuric acid; nitric acid; iron; sodium hydrogencarbonate; potassium carbonate; ammonium chloride; In chloroform; N,N-dimethyl-formamide; toluene;

DOI:10.1248/cpb.40.624

Reference yield:

methyl 3-amino-2-hydroxy-5-methylbenzoate (70978-07-3) → 6-Methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid methyl ester (141761-86-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaHCO₃ / CHCl₃ / 2 h / 0 - 10 °C

2: K₂CO₃ / dimethylformamide / 2 h / 70 °C

With sodium hydrogencarbonate; potassium carbonate; In chloroform; N,N-dimethyl-formamide;

DOI:10.1248/cpb.40.624

upstream raw materials:

methyl 6-hydroxy-m-toluate

methyl 3-amino-2-hydroxy-5-methylbenzoate

methyl 2-hydroxy-5-methyl-3-nitrobenzoate

Downstream raw materials:

4,6-Dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid

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