5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one

Base Information

• Chemical Name: 5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
• CAS No.: 7120-86-7
• Molecular Formula: C6H10 N2 O2
• Molecular Weight: 142.158
• Hs Code.: 2934999090
• European Community (EC) Number: 230-423-8
• DSSTox Substance ID: DTXSID10221401
• Nikkaji Number: J227.383G
• Wikidata: Q83099142
• Mol file: 7120-86-7.mol

Synonyms:7120-86-7;5-tert-butyl-1,3,4-oxadiazol-2-ol;5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one;5-tert-butyl-3H-1,3,4-oxadiazol-2-one;5-(tert-Butyl)-1,3,4-oxadiazol-2-ol;EINECS 230-423-8;1,3,4-oxadiazol-2(3H)-one, 5-(1,1-dimethylethyl)-;5-tert-butyl-1,3,4-oxadiazol-2(3H)-one;SCHEMBL6123491;DTXSID10221401;MFCD18064637;ODC100121;AKOS005175030;AKOS013511983;AT18782;LS-04781;CS-0231360;EN300-108079;1,3,4-OXADIAZOLINE,5-TERT.BUTYL,2-ONE;5-tert-butyl-2,3-dihydro-1,3,4-oxadiazol-2-one;Z1206171857

Chemical Property of 5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one

Chemical Property:

• PSA: 59.15000
• Density: 1.22g/cm³
• LogP: 1.07270
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.074227566
• Heavy Atom Count: 10
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

5-tert-Butyl-1,3,4-oxadiazol-2-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=NNC(=O)O1

Technology Process of 5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one

There total 3 articles about 5-(1,1-Dimethylethyl)-1,3,4-oxadiazol-2(3H)-one 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:

N'-(2,2-dimethyl-propionyl)-hydrazinecarboxylic acid phenyl ester (51430-96-7) → 5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one (7120-86-7)

Guidance literature:

With chloro-trimethyl-silane; triethylamine; In toluene; Heating;

Reference yield:

pivaloyl chloride (3282-30-2) → 5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one (7120-86-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N / tetrahydrofuran

2: Me₃SiCl, Et₃N / toluene / Heating

With chloro-trimethyl-silane; triethylamine; In tetrahydrofuran; toluene;

Reference yield:

→ 5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one (7120-86-7)

Guidance literature:

upstream raw materials:

N'-(2,2-dimethyl-propionyl)-hydrazinecarboxylic acid phenyl ester

pivaloyl chloride

Downstream raw materials:

5-(1,1-dimethylethyl)-3-<2-nitro-4-(trifluoromethyl)phenyl>-1,3,4-oxadiazol-2(3H)-one

3-<2-amino-4-(trifluoromethyl)phenyl>-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one

pivalic acid 2-(2,6-dichlorobenzyl)hydrazide

2-(2,6-dichlorobenzyl)-4,4-dimethyl-1-pivaloylsemicarbazide