4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine

Base Information

• Chemical Name: 4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine
• CAS No.: 99817-28-4
• Molecular Formula: C9H9N3O
• Molecular Weight: 175.19
• DSSTox Substance ID: DTXSID201268663
• Mol file: 99817-28-4.mol

Synonyms:4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine;99817-28-4;1,2,5-Oxadiazol-3-amine, 4-(4-methylphenyl)-;Oprea1_552693;DTXSID201268663;STK676937;AKOS002287793;AKOS008030857;NS-01447;EU-0052681;EN300-88762;4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine #;SR-01000531436;SR-01000531436-1;Z57469736;F3334-1415;4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine, AldrichCPR

Chemical Property of 4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine

Chemical Property:

• Melting Point: 150 °C (ethanol)
• PSA: 64.94000
• LogP: 2.20840
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 175.074561919
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

4-(4-methylphenyl)-1,2,5-oxadiazol-3-amine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NON=C2N

Technology Process of 4-(4-Methylphenyl)-1,2,5-oxadiazol-3-amine

There total 12 articles about 4-(4-Methylphenyl)-1,2,5-oxadiazol-3-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: 76.0%

3-nitro-4-(p-tolyl)furoxan → 3-amino-4-(p-tolyl)-1,2,5-oxadiazole (99817-28-4)

Guidance literature:

With hydrogenchloride; tin(ll) chloride; at 20 ℃; for 1h; chemoselective reaction;

DOI:10.1055/s-0037-1611056

Reference yield: 72.0%

3-oxo-3-p-tolyl-propionic acid methyl ester (22027-51-6) → 3-amino-4-(p-tolyl)-1,2,5-oxadiazole (99817-28-4)

Guidance literature:

Multistep reaction;

DOI:10.1007/s11172-005-0359-4

Reference yield: 45.0%

4-methylbenzoyl cyanide (14271-73-9) → 3-amino-4-(p-tolyl)-1,2,5-oxadiazole (99817-28-4)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In ethanol; for 2h; Heating;

upstream raw materials:

C-hydroxyimino-C-p-tolyl-acetamide oxime

4-methylbenzoyl cyanide

trichlorophosphate

3-oxo-3-p-tolyl-propionic acid methyl ester

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