2-(3,4,5-Trimethoxyphenyl)-4h-3,1-benzoxazin-4-one

Base Information

• Chemical Name: 2-(3,4,5-Trimethoxyphenyl)-4h-3,1-benzoxazin-4-one
• CAS No.: 40728-74-3
• Molecular Formula: C17H15NO5
• Molecular Weight: 313.31
• European Community (EC) Number: 653-852-6
• NSC Number: 159070
• DSSTox Substance ID: DTXSID90961151
• Nikkaji Number: J454.404H
• Wikidata: Q82942493
• Mol file: 40728-74-3.mol

Synonyms:40728-74-3;2-(3,4,5-trimethoxyphenyl)-4h-3,1-benzoxazin-4-one;9-(3,4,5-trimethoxyphenyl)-8-oxa-10-azabicyclo[4.4.0]deca-1,3,5,9-tetraen-7-one;NSC159070;2-(3,4,5-trimethoxyphenyl)-4H-benzo[d][1,3]oxazin-4-one;SCHEMBL914418;2-(3,4,5-trimethoxyphenyl)-3,1-benzoxazin-4-one;DTXSID90961151;BDBM222131;AKOS000809495;CCG-307870;NSC-159070;Z56976828;F1477-0041;2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one (21)

Chemical Property of 2-(3,4,5-Trimethoxyphenyl)-4h-3,1-benzoxazin-4-one

Chemical Property:

• Vapor Pressure: 5.06E-08mmHg at 25°C
• Boiling Point: 442.3°C at 760 mmHg
• Flash Point: 191.4°C
• Density: 1.27g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 313.09502258
• Heavy Atom Count: 23
• Complexity: 452

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=O)O2

Technology Process of 2-(3,4,5-Trimethoxyphenyl)-4h-3,1-benzoxazin-4-one

There total 9 articles about 2-(3,4,5-Trimethoxyphenyl)-4h-3,1-benzoxazin-4-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: 93.0%

3,4,5-Trimethoxybenzoyl chloride (4521-61-3) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-(3,4,5-trimethoxyphenyl)-4-H-benzo[d][1,3]oxazin-4-one (40728-74-3)

Guidance literature:

With pyridine; at 0 - 20 ℃; for 1h;

DOI:10.21608/EJCHEM.2020.28992.2624

Reference yield: 91.0%

→ 2-(3,4,5-trimethoxyphenyl)-4-H-benzo[d][1,3]oxazin-4-one (40728-74-3)

Guidance literature:

With pyridine; at 20 ℃; for 1h;

Reference yield: 84.0%

C17H16INO5 (1431097-97-0) → 2-(3,4,5-trimethoxyphenyl)-4-H-benzo[d][1,3]oxazin-4-one (40728-74-3)

Guidance literature:

With potassium phosphate; copper(l) iodide; calcium chloride; In toluene; at 120 ℃; for 6h; Sealed tube; Inert atmosphere;

DOI:10.1021/jo400515y

upstream raw materials:

3,4,5-Trimethoxybenzoyl chloride

anthranilic acid

Eudesmic acid

C₁₇H₁₆INO₅

Downstream raw materials:

2-[4-Oxo-2-(3,4,5-trimethoxy-phenyl)-4H-quinazolin-3-yl]-3-phenyl-propionic acid

6-chloro-2-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one

3-[1-Benzyl-2-oxo-2-(4-p-tolyl-piperazin-1-yl)-ethyl]-2-(3,4,5-trimethoxy-phenyl)-3H-quinazolin-4-one

3-[1-Benzyl-2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-2-(3,4,5-trimethoxy-phenyl)-3H-quinazolin-4-one