Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

Base Information

• Chemical Name: Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate
• CAS No.: 866038-49-5
• Molecular Formula: C₁₁H₁₁NO₄
• Molecular Weight: 221.213
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40396378
• Wikidata: Q82197060
• Mol file: 866038-49-5.mol

Synonyms:866038-49-5;Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate;Methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acetate;methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetate;MFCD04125579;methyl 2-(3-oxo-3,4-dihydro-2H-1,4- benzoxazin-6-yl)acetate;Methyl (3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)acetate;Bionet2_001534;SCHEMBL3087984;DTXSID40396378;BSLHZQGTOQQCMK-UHFFFAOYSA-N;HMS1368G15;AKOS005070640;CS-W000712;SY239382;F30945;4X-0904;SR-01000307284;J-521826;SR-01000307284-1;Methyl (3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate;Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate, AldrichCPR

Chemical Property of Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

Chemical Property:

• Melting Point: 128～130℃
• PSA: 64.63000
• LogP: 0.87100
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

98%min ^*data from raw suppliers

Methyl (3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=CC2=C(C=C1)OCC(=O)N2

Technology Process of Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetate

There total 8 articles about Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)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: 96.0%

ethyl 2-(4-(2-methoxy-2-oxoethyl)-2-nitrophenoxy)acetate (1455471-90-5) → methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acetate (866038-49-5)

Guidance literature:

With iron; acetic acid; for 3h;

Reference yield: 90.0%

methyl (3-amino-4-hydroxyphenyl)acetate (78587-72-1) + chloroacetyl chloride (79-04-9) → methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acetate (866038-49-5)

Guidance literature:

With sodium hydrogencarbonate; In water; ethyl acetate; at 25 ℃; for 1h;

Reference yield:

methyl (4-hydroxy-3-nitrophenyl)acetate (61873-93-6) → methyl 2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acetate (866038-49-5)

Guidance literature:

Multi-step reaction with 2 steps

1: caesium carbonate / tetrahydrofuran / 2 h / 20 °C / Reflux

2: acetic acid; iron / 2 h / Reflux

With iron; caesium carbonate; acetic acid; In tetrahydrofuran;

upstream raw materials:

methyl (3-amino-4-hydroxyphenyl)acetate

chloroacetyl chloride

4-methoxy-phenyl acetic acid methyl ester

methyl 2-(4-methoxy-3-nitrophenyl)acetate

Downstream raw materials:

2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acetic acid

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