4-Hydroxyphenylbutazone

Base Information

• Chemical Name: 4-Hydroxyphenylbutazone
• CAS No.: 16860-43-8
• Molecular Formula: C19H20 N2 O3
• Molecular Weight: 324.379
• Hs Code.: 2933990090
• NSC Number: 382672
• UNII: R4ROQ243U3
• DSSTox Substance ID: DTXSID10168584
• Nikkaji Number: J1.713.059E
• Wikidata: Q27287792
• Mol file: 16860-43-8.mol

Synonyms:4-hydroxyphenylbutazone

Chemical Property of 4-Hydroxyphenylbutazone

Chemical Property:

• Vapor Pressure: 2.41E-09mmHg at 25°C
• Boiling Point: 462.3°Cat760mmHg
• Flash Point: 233.4°C
• PSA: 60.85000
• Density: 1.256g/cm³
• LogP: 3.03270
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 324.14739250
• Heavy Atom Count: 24
• Complexity: 431

Purity/Quality:

4-HydroxyPhenylbutazone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O
• Uses: Impurity in the production of Phenylbutazone (P319570)

Technology Process of 4-Hydroxyphenylbutazone

There total 11 articles about 4-Hydroxyphenylbutazone 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: 100.0%

Phenylbutazone (50-33-9,4297-92-1) → 4-Butyl-4-hydroxy-1,2-diphenyl-1H-pyrazol-3,5(2H,4H)-dion (16860-43-8)

Guidance literature:

With dihydrogen peroxide; sodium hydrogencarbonate; In water; acetonitrile;

DOI:10.1002/jps.22021

Reference yield: 90.0%

phenylbutazone hydroperoxide (33053-06-4) → 4-Butyl-4-hydroxy-1,2-diphenyl-1H-pyrazol-3,5(2H,4H)-dion (16860-43-8)

Guidance literature:

With hydrogen; platinum on activated charcoal; In ethanol; at 25 ℃;

Reference yield:

disodium (4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl phosphate → 4-Butyl-4-hydroxy-1,2-diphenyl-1H-pyrazol-3,5(2H,4H)-dion (16860-43-8)

Guidance literature:

Multi-step reaction with 2 steps

1: human placental alkaline phosphatase; magnesium chloride; zinc(II) chloride / 37 °C / pH 7.4 / aq. buffer; Enzymatic reaction

2: dihydrogen peroxide; sodium hydrogencarbonate / water; acetonitrile

With human placental alkaline phosphatase; dihydrogen peroxide; sodium hydrogencarbonate; magnesium chloride; zinc(II) chloride; In water; acetonitrile;

DOI:10.1002/jps.22021

upstream raw materials:

Phenylbutazone

phenylbutazone hydroperoxide

sodium ethanolate

diphenyl hydrazine

Downstream raw materials:

α-hydroxy-α-(N-phenylcarbamoyl)-N-caproylhydrazobenzene