Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-

Base Information

• Chemical Name: Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-
• CAS No.: 115445-70-0
• Molecular Formula: C12H10 N4 O2
• Molecular Weight: 242.2334
• DSSTox Substance ID: DTXSID40151101
• Nikkaji Number: J418.918C
• Wikidata: Q83017507
• Mol file: 115445-70-0.mol

Synonyms:BRN 4813547;Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-;115445-70-0;6-(2-Aminophenyl)-1-methylpyrazolo(3,4-d)(1,3)oxazin-4(1H)-one;DTXSID40151101;LS-129097;1-Methyl-6-(2-aminophenyl)pyrazolo[3,4-d][1,3]oxazin-4(1H)-one

Chemical Property of Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-

Chemical Property:

• Vapor Pressure: 4.75E-08mmHg at 25°C
• Boiling Point: 443.1°Cat760mmHg
• Flash Point: 221.8°C
• Density: 1.51g/cm³
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 242.08037557
• Heavy Atom Count: 18
• Complexity: 384

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=N1)C(=O)OC(=N2)C3=CC=CC=C3N

Technology Process of Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl-

There total 2 articles about Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 6-(2-aminophenyl)-1-methyl- 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: 80.0%

N-(1-methyl-4-carboxypyrazol-5-yl)-2-aminobenzamide (115445-63-1) → 1-methyl-6-(2-aminophenyl)-pyrazolo<3,4-d>-1,3-oxazin-4(1H)-one (115445-70-0)

Guidance literature:

With thionyl chloride; In benzene; for 4h; Heating;

DOI:10.3987/COM-87-4261

Reference yield:

5-(2-Amino-benzoylamino)-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester (104907-78-0) → 1-methyl-6-(2-aminophenyl)-pyrazolo<3,4-d>-1,3-oxazin-4(1H)-one (115445-70-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 80 percent / 4percent aqueous NaOH / ethanol / 0.25 h / Heating

2: 80 percent / thionyl chloride / benzene / 4 h / Heating

With sodium hydroxide; thionyl chloride; In ethanol; benzene;

DOI:10.3987/COM-87-4261

Reference yield:

1-methyl-6-(2-aminophenyl)-pyrazolo<3,4-d>-1,3-oxazin-4(1H)-one (115445-70-0) → C12H14N6O2 (548775-41-3)

Guidance literature:

With hydrazine hydrate;

DOI:10.1002/ardp.200800140

upstream raw materials:

N-(1-methyl-4-carboxypyrazol-5-yl)-2-aminobenzamide

5-(2-Amino-benzoylamino)-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester

Downstream raw materials:

C₁₂H₁₄N₆O₂

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