Febuprol

Base Information

• Chemical Name: Febuprol
• CAS No.: 3102-00-9
• Molecular Formula: C13H20 O3
• Molecular Weight: 224.3
• Hs Code.: 2909499000
• European Community (EC) Number: 221-454-8
• NSC Number: 30151
• UNII: B5RKR9Y63Y
• DSSTox Substance ID: DTXSID50863102
• Nikkaji Number: J7.681C
• Wikidata: Q1399406
• NCI Thesaurus Code: C65627
• ChEMBL ID: CHEMBL2104223
• Mol file: 3102-00-9.mol

Synonyms:febuprol;MG 22429;Valbil

Chemical Property of Febuprol

Chemical Property:

• Vapor Pressure: 2.25E-05mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: nD20 1.5004
• Boiling Point: 346 °C at 760 mmHg
• Flash Point: 163.1 °C
• PSA: 38.69000
• Density: 1.034 g/cm³
• LogP: 2.24300
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 224.14124450
• Heavy Atom Count: 16
• Complexity: 155

Purity/Quality:

99% ^*data from raw suppliers

1-Butoxy-3-phenoxypropan-2-ol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOCC(COC1=CC=CC=C1)O
• Therapeutic Function: Choleretic

Technology Process of Febuprol

There total 5 articles about Febuprol 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: 94.0%

Phenyl glycidyl ether (122-60-1,71031-02-2) + butan-1-ol (71-36-3) → 1-phenoxy-2-hydroxy-3-butoxypropane (3102-00-9)

Guidance literature:

With sulfuric acid; silica gel; at 20 ℃; for 2h;

DOI:10.1080/10426500490459722

Reference yield:

Phenyl glycidyl ether (122-60-1,71031-02-2) + titanium (IV) butoxide (5593-70-4) → 1-phenoxy-2-hydroxy-3-butoxypropane (3102-00-9) + (RS)-3-phenoxy-1-(4-toluenesulfonyloxy)-2-propanol (68938-62-5)

Guidance literature:

With toluene-4-sulfonic acid; Yield given. Multistep reaction. Yields of byproduct given; 1.) benzene, 2.) benzene, RT, 2 h;

Reference yield:

Phenyl glycidyl ether (122-60-1,71031-02-2) + butan-1-ol (71-36-3) → 1-phenoxy-2-hydroxy-3-butoxypropane (3102-00-9) + 2-butoxy-3-phenoxy-propan-1-ol

Guidance literature:

Ti(OC₄H₉)4; at 140 ℃; for 10h;

DOI:10.1023/B:RUJO.0000044537.64421.dd

upstream raw materials:

Phenyl glycidyl ether

butan-1-ol

titanium (IV) butoxide

Refernces

• 1、 Pourali, Ali Reza,Ghayeni, Samaneh,Afghahi, Fatemeh. "Efficient and regioselective ring-opening of epoxides with alcohols and sodium azide by using catalytic amounts of gacl3/polyvinylpyrrolidone". . p. 1741 - 1744. Retrieved 2013/07/26.
• 2、 Yatluk,Suvorov,Khrustaleva,Chernyak. "Reaction of 2,3-epoxypropyl ethers with 1-butanol". . p. 769 - 772. Retrieved 2007/10/03.