Fenbufen

Base Information

• Chemical Name: Fenbufen
• CAS No.: 36330-85-5
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• Hs Code.: 2921440000
• European Community (EC) Number: 252-979-0
• NSC Number: 757812
• UNII: 9815R1WR9B
• DSSTox Substance ID: DTXSID9023043
• Nikkaji Number: J3.182H
• Wikipedia: Fenbufen
• Wikidata: Q2304195
• NCI Thesaurus Code: C80548
• Pharos Ligand ID: C2PB6W2R6N66
• Metabolomics Workbench ID: 54424
• ChEMBL ID: CHEMBL277522
• Mol file: 36330-85-5.mol

Synonyms:Cinopal;fenbufen;gamma-oxo(1,1'-biphenyl)-4-butanoic acid;Lederfen

Chemical Property of Fenbufen

Chemical Property:

• Appearance/Colour: White solid
• Vapor Pressure: 1.21E-09mmHg at 25°C
• Melting Point: 184-187 °C(lit.)
• Refractive Index: 1.5600 (estimate)
• Boiling Point: 470.2 °C at 760 mmHg
• PKA: pKa 4.3(H2O tunde?ned Iunde?ned) (Uncertain)
• Flash Point: 252.3 °C
• PSA: 54.37000
• Density: 1.188 g/cm³
• LogP: 3.40110
• Storage Temp.: Refrigerator
• Solubility.: Very slightly soluble in water, slightly soluble in acetone, in ethanol (96 per cent) and in methylene chloride.
• Water Solubility.: 2.212mg/L(25 oC)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

Fenbufen ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 28-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O
• Uses: Cyclo-oxygenase inhibitor; analgesic; anti-inflammatory muscle relaxant (smooth)
• Therapeutic Function: Antiinflammatory

Technology Process of Fenbufen

There total 20 articles about Fenbufen 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: 99.0%

succinic acid anhydride (108-30-5) + biphenyl (92-52-4,1594-86-1) → 3-(p-phenyl)benzoylpropionic acid (36330-85-5)

Guidance literature:

succinic acid anhydride; With aluminum (III) chloride; In dichloromethane; at 20 ℃; for 0.0833333h; Schlenk technique; Sealed tube;

biphenyl; In dichloromethane; at 20 ℃; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.5b03543

Reference yield: 99.0%

methyl 4-([1,1'-biphenyl]-4-yl)-4-oxobutanoate (54011-27-7) → 3-(p-phenyl)benzoylpropionic acid (36330-85-5)

Guidance literature:

With sodium hydroxide; Reflux;

Reference yield: 95.0%

4-(4-chlorophenyl)-4-oxobutanoic acid (3984-34-7) + phenylboronic acid (98-80-6) → 3-(p-phenyl)benzoylpropionic acid (36330-85-5)

Guidance literature:

With potassium phosphate; tetrabutylammomium bromide; In water; at 95 ℃; for 40h;

DOI:10.1002/adsc.202000742

upstream raw materials:

succinic acid anhydride

biphenyl

aluminium trichloride

nitrobenzene

Downstream raw materials:

biphenyl-4-carboxylic acid

7-phenyl-3,4-dihydronaphthalen-1(2H)-one

5-([1,1'-biphenyl]-4-yl)-5-methyldihydrofuran-2(3H)-one

C₁₉H₂₂N₄O₂*ClH

Refernces

• 1、 Hey,Wilkinson. "-". . p. 1030. Retrieved 1940.
• 2、 Hiremathad, Asha,Chaves, Sílvia,Keri, Rangappa S.. "Multi-Targeting Tacrine Conjugates with Cholinesterase and Amyloid-Beta Inhibitory Activities: New Anti-Alzheimer's Agents". . . Retrieved 2021/01/21.
• 3、 Chen, Li-Jun,Li, Wei,Shen, Bao-Chun,Sun, Zhong-Wen,Xie, Hui-Ding,Zhang, Cong-Cong. "Enantioselective decarboxylative Mannich reaction of β-keto acids withC-alkynylN-BocN,O-acetals: access to chiral β-keto propargylamines". supporting information. p. 8607 - 8612. Retrieved 2021/10/20.