5-METHYL-1,3,4-OXADIAZOL-2-YLAMINE

Base Information

• Chemical Name: 5-METHYL-1,3,4-OXADIAZOL-2-YLAMINE
• CAS No.: 52838-39-8
• Molecular Formula: C3H5N3O
• Molecular Weight: 99.0922
• Hs Code.: 2934999090
• European Community (EC) Number: 671-494-9
• DSSTox Substance ID: DTXSID30366146
• Nikkaji Number: J1.570.806I
• Wikidata: Q82151249
• ChEMBL ID: CHEMBL4756116
• Mol file: 52838-39-8.mol

Synonyms:2-Amino-5-methyl-1,3,4-oxadiazol;

Chemical Property of 5-METHYL-1,3,4-OXADIAZOL-2-YLAMINE

Chemical Property:

• Vapor Pressure: 0.0719mmHg at 25°C
• Melting Point: 185-186 °C
• Refractive Index: 1.528
• Boiling Point: 228.8 °C at 760 mmHg
• PKA: -0.42±0.13(Predicted)
• Flash Point: 92.2 °C
• PSA: 64.94000
• Density: 1.28 g/cm³
• LogP: 0.54140
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 99.043261792
• Heavy Atom Count: 7
• Complexity: 67.2

Purity/Quality:

98%min ^*data from raw suppliers

5-Methyl-1,3,4-oxadiazol-2-ylamine ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=C(O1)N
• Uses: 5-Methyl-1,3,4-oxadiazol-2-amine is used to study structure-activity relationships of endonuclease 1 inhibitors.

Technology Process of 5-METHYL-1,3,4-OXADIAZOL-2-YLAMINE

There total 1 articles about 5-METHYL-1,3,4-OXADIAZOL-2-YLAMINE 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:

1-acetylthiosemicarbazide (2302-88-7) + 7,7',8,8'-tetracyanoquinodimethane (1518-16-7,6144-37-2) → 5-methyl-[1,3,4]oxadiazol-2-ylamine (52838-39-8) + N'-(2-amino-3-cyano)spiro[pyrrol-5-ylideneacetohydrazide-4,1'-(cyclohexa-2',5'-dienylidene)]propanedinitrile (1022193-69-6) + C24H10N8 (1022193-73-2)

Guidance literature:

With air; In pyridine; at 100 ℃; for 3h;

DOI:10.1002/jhet.5570450205

Reference yield: 90.0%

5-methyl-[1,3,4]oxadiazol-2-ylamine (52838-39-8) + 2-methyl-3-(methylsulfonyl)-4-(trifluoromethyl)benzoic acid (1070761-75-9) → 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(methylsulphonyl)-4-(trifluoromethyl)benzamide (1400904-50-8)

Guidance literature:

5-methyl-[1,3,4]oxadiazol-2-ylamine; 2-methyl-3-(methylsulfonyl)-4-(trifluoromethyl)benzoic acid; With 1-methyl-1H-imidazole; 3-Methylpyridine; for 0.5h;

With thionyl chloride; at 10 - 20 ℃; for 19h;

Reference yield: 87.0%

5-methyl-[1,3,4]oxadiazol-2-ylamine (52838-39-8) + 1-(4-(benzyloxy)-6-methoxybenzofuran-2-yl)-2-bromoethanone (1476847-52-5) → 1-(4-(benzyloxy)-6-methoxybenzofuran-2-yl)-2-(2-imino-5-methyl-1,3,4-oxadiazol-3(2H)-yl)ethanone hydrobromide

Guidance literature:

In isopropyl alcohol; at 78 ℃; Sealed tube;

upstream raw materials:

1-acetylthiosemicarbazide

7,7',8,8'-tetracyanoquinodimethane

Downstream raw materials:

N-acetyl-sulfanilic acid-(5-methyl-[1,3,4]oxadiazol-2-ylamide)

3-H-1,2-dihydro-5-methyl-1,2,4-triazol-3-one

3,4-diamino-5-methyl-1,2,4-triazole

4-fluoro-N-(5-methyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide

Refernces