1-[(1-Phenyl-1H-tetrazol-5-YL)thio]acetone

Base Information

• Chemical Name: 1-[(1-Phenyl-1H-tetrazol-5-YL)thio]acetone
• CAS No.: 25803-68-3
• Molecular Formula: C₁₀H₁₀N₄OS
• Molecular Weight: 234.282
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10357779
• Nikkaji Number: J2.910.612F
• Wikidata: Q82137874
• Mol file: 25803-68-3.mol

Synonyms:25803-68-3;1-[(1-PHENYL-1H-TETRAZOL-5-YL)THIO]ACETONE;AKOS BC-3167;1-(1-phenyltetrazol-5-yl)sulfanylpropan-2-one;1-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propan-2-one;1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-one;AKOSBC-3167;CBMicro_027588;2-Propanone, 1-[(1-phenyl-1H-tetrazol-5-yl)thio]-;SCHEMBL11925367;DTXSID10357779;FDXMSEVSSDFTDV-UHFFFAOYSA-N;MFCD00453350;STK396577;AKOS000272811;LS-07127;BIM-0027800.P001;CS-0272168;SR-01000509825;1-((1-Phenyl-1h-tetrazol-5-yl)thio)propan-2-one;SR-01000509825-1;Z19657249

Chemical Property of 1-[(1-Phenyl-1H-tetrazol-5-YL)thio]acetone

Chemical Property:

• Vapor Pressure: 4.95E-07mmHg at 25°C
• Boiling Point: 413oC at 760 mmHg
• Flash Point: 203.6oC
• PSA: 85.97000
• Density: 1.35g/cm3
• LogP: 1.34340
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 234.05753213
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

98% ^*data from raw suppliers

1-[(1-Phenyl-1H-tetrazol-5-yl)thio]acetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CSC1=NN=NN1C2=CC=CC=C2

Technology Process of 1-[(1-Phenyl-1H-tetrazol-5-YL)thio]acetone

There total 3 articles about 1-[(1-Phenyl-1H-tetrazol-5-YL)thio]acetone 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: 76.0%

chloroacetone (78-95-5) + 1-Phenyl-1H-tetrazole-5-thiol (86-93-1) → 1-<1-phenyl-5(1H)-tetrazolylthio>propan-2-one (25803-68-3)

Guidance literature:

With sodium hydrogencarbonate; In acetonitrile; for 66h; Ambient temperature;

Reference yield:

1-Phenyl-1H-tetrazole-5-thiol (86-93-1) + 1-bromoacetone (598-31-2) → 1-<1-phenyl-5(1H)-tetrazolylthio>propan-2-one (25803-68-3)

Guidance literature:

With sodium hydroxide; In methanol; at 60 ℃; for 4h;

DOI:10.1016/j.bmcl.2010.04.055

Reference yield:

→ 1-<1-phenyl-5(1H)-tetrazolylthio>propan-2-one (25803-68-3)

Guidance literature:

1-Phenyl-5-mercaptotetrazol(Na-Salz),Bromaceton;

upstream raw materials:

chloroacetone

1-Phenyl-1H-tetrazole-5-thiol

1-bromoacetone

Downstream raw materials:

1-(1-phenyl-1H-tetrazol-5-ylsulfonyl)propan-2-one

Refernces

• 1、 Webster, Scott P.,Binnie, Margaret,McConnell, Kirsty M.M.,Sooy, Karen,Ward, Peter,Greaney, Michael F.,Vinter, Andy,Pallin, T. David,Dyke, Hazel J.,Gill, Matthew I.A.,Warner, Ines,Seckl, Jonathan R.,Walker, Brian R.. "Modulation of 11β-hydroxysteroid dehydrogenase type 1 activity by 1,5-substituted 1H-tetrazoles". scheme or table. p. 3265 - 3271. Retrieved 2010/09/14.
• 2、 Boggs, Roger A.,Hasan, Fariza B.,Mahoney, J. Barry,Mehta, Avi C.,Palumbo, Catherine M. K.,et al.. "Kinetics and Mechanism of the Alkaline Release of Phenyl(mercapto)tetrazoles from α-Oximes". . p. 1271 - 1277. Retrieved 2007/10/02.