5-Tert-butyl-1,3,4-oxadiazol-2-amine

Base Information

• Chemical Name: 5-Tert-butyl-1,3,4-oxadiazol-2-amine
• CAS No.: 69741-92-0
• Molecular Formula: C6H11N3O
• Molecular Weight: 141.17104
• Hs Code.: 2934999090
• European Community (EC) Number: 804-150-5
• DSSTox Substance ID: DTXSID50538863
• Nikkaji Number: J1.549.790D
• Wikidata: Q82414428
• Mol file: 69741-92-0.mol

Synonyms:5-tert-butyl-1,3,4-oxadiazol-2-amine;69741-92-0;5-(tert-Butyl)-1,3,4-oxadiazol-2-amine;MFCD09261284;5-tert-Butyl-[1,3,4]oxadiazol-2-ylamine;1,3,4-Oxadiazol-2-amine,5-(1,1-dimethylethyl)-(9CI);2-Amino-5-tert-butyl-1,3,4-oxadiazol;1,3,4-Oxadiazol-2-amine, 5-(1,1-dimethylethyl)-;SCHEMBL2678474;DTXSID50538863;WONCYNYJYMAVNA-UHFFFAOYSA-N;AKOS000152869;PB10656;AM804246;SY081940;TS-01840;1,3,4-oxadiazol-2-amine,5-tert-butyl-;2-Amino-5-(tert-butyl)-1,3,4-oxadiazole;CS-0037769;EN300-42946;A899899;5-tert-Butyl-1,3,4-oxadiazol-2-amine, AldrichCPR;Z285233712

Chemical Property of 5-Tert-butyl-1,3,4-oxadiazol-2-amine

Chemical Property:

• Vapor Pressure: 0.034mmHg at 25°C
• Boiling Point: 242.202°C at 760 mmHg
• PKA: -0.46±0.13(Predicted)
• Flash Point: 100.281°C
• PSA: 64.94000
• Density: 1.106g/cm³
• LogP: 1.53050
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 141.090211983
• Heavy Atom Count: 10
• Complexity: 121

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NN=C(O1)N

Technology Process of 5-Tert-butyl-1,3,4-oxadiazol-2-amine

There total 3 articles about 5-Tert-butyl-1,3,4-oxadiazol-2-amine 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:

pivalaldehyde semicarbazone (23809-33-8) → 5-tert-butyl-[1,3,4]oxadiazol-2-ylamine (69741-92-0)

Guidance literature:

With iodine; potassium carbonate; In 1,4-dioxane; at 80 ℃;

DOI:10.1021/jo502518c

Reference yield:

pivalaldehyde (630-19-3) → 5-tert-butyl-[1,3,4]oxadiazol-2-ylamine (69741-92-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium acetate / water; methanol / 0.17 h / 20 °C

2: potassium carbonate; iodine / 1,4-dioxane / 80 °C

With iodine; sodium acetate; potassium carbonate; In 1,4-dioxane; methanol; water;

DOI:10.1021/jo502518c

Reference yield:

3,3-dimethyl-2-semicarbazono-butyric acid (59291-66-6) + iodine (7553-56-2,12190-71-5,8031-47-8) → 5-tert-butyl-[1,3,4]oxadiazol-2-ylamine (69741-92-0)

Guidance literature:

upstream raw materials:

3,3-dimethyl-2-semicarbazono-butyric acid

iodine

pivalaldehyde

pivalaldehyde semicarbazone

Downstream raw materials:

2-Benzyl-1-(5-tert-butyl-[1,3,4]oxadiazol-2-yl)-3-methyl-isothiourea

N-(5-tert-Butyl-[1,3,4]oxadiazol-2-yl)-benzamidine

C₆H₉BrN₂O