Albendazole oxide

Base Information

• Chemical Name: Albendazole oxide
• CAS No.: 54029-12-8
• Deprecated CAS: 122063-18-7
• Molecular Formula: C₁₂H₁₅N₃O₃S
• Molecular Weight: 281.335
• Hs Code.: 29339900
• European Community (EC) Number: 628-805-8
• UNII: J39B52TV34
• DSSTox Substance ID: DTXSID4057768
• Nikkaji Number: J33.174K
• Wikidata: Q27102154
• NCI Thesaurus Code: C72157
• Metabolomics Workbench ID: 124010
• ChEMBL ID: CHEMBL1665
• Mol file: 54029-12-8.mol

Synonyms:albendazole sulfoxide;albendazole sulfoxide, monohydrochloride;ricobendazole

Chemical Property of Albendazole oxide

Chemical Property:

• Appearance/Colour: White to Off-White Powder
• Vapor Pressure: 1.34E-05mmHg at 25°C
• Melting Point: 226-228 °C
• Refractive Index: 1.625
• Boiling Point: 357.3oC at 760 mmHg
• PKA: pKa 3.28±0.01(H2O t=25.0±0.1 I=0.1(NaCl))(Approximate); 9.93±0.01(H2O t=25.0±0.1 I=0.1(NaCl))(Approximate)
• Flash Point: 169.9oC
• PSA: 103.29000
• Density: 1.4 g/cm³
• LogP: 3.19750
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly, Heated), Methanol (Slightly)
• Water Solubility.: 62mg/L(25 oC)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 281.08341252
• Heavy Atom Count: 19
• Complexity: 353

Purity/Quality:

99% ^*data from raw suppliers

Albendazole Sulfoxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
• Uses: A metabolite of Albendazole, an anthelmintic Tubulin polymerization or assembled inhibitors

Technology Process of Albendazole oxide

There total 5 articles about Albendazole oxide 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: 95.0%

Albendazole (54965-21-8) → ricobendazole (54029-12-8,122063-20-1,122063-21-2)

Guidance literature:

With oxygen; In methanol; water; at 20 ℃; for 12h; Irradiation; Green chemistry;

DOI:10.1039/d1gc02733f

Reference yield: 85.0%

→ ricobendazole (54029-12-8,122063-20-1,122063-21-2)

Guidance literature:

With dioxouranium(VI) acetate hydrate; phosphoric acid; oxygen; In water; acetonitrile; for 24h; Irradiation;

Reference yield: 81.0%

1,3-Dicarbomethoxy-S-methylisothiourea (34840-23-8) + 4-(1-propylsulfinyl)-1,2-diaminobenzene (66868-66-4) → ricobendazole (54029-12-8,122063-20-1,122063-21-2)

Guidance literature:

With acetic acid; In methanol;

upstream raw materials:

Albendazole

1,3-Dicarbomethoxy-S-methylisothiourea

4-(1-propylsulfinyl)-1,2-diaminobenzene

1-amino-2-nitro-4-n-propylsulfinylbenzene

Downstream raw materials:

Albendazole

Refernces

• 1、 Ma, Lina,Zhou, Hua,Xu, Ming,Hao, Peipei,Kong, Xianggui,Duan, Haohong. "Integrating hydrogen production with anodic selective oxidation of sulfides over a CoFe layered double hydroxide electrode". . p. 938 - 945. Retrieved 2021/02/06.
• 2、 Acosta-Guzmán, Paola,Mahecha-Mahecha, Camilo,Gamba-Sánchez, Diego. "Electrophilic Chlorine from Chlorosulfonium Salts: A Highly Chemoselective Reduction of Sulfoxides". supporting information. p. 10348 - 10354. Retrieved 2020/07/13.