1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide

Base Information

• Chemical Name: 1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide
• CAS No.: 123953-16-2
• Molecular Formula: C4H4N2O3
• Molecular Weight: 128.087
• ChEMBL ID: CHEMBL1632054
• DSSTox Substance ID: DTXSID10561819
• Nikkaji Number: J254.546B
• Wikidata: Q82445697
• Mol file: 123953-16-2.mol

Synonyms:123953-16-2;1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide;4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carbaldehyde;4-methyl-1,2,5-oxadiazole-3-carbaldehyde 5-oxide;3-methyl-4-furoxancarbaldehyde;4-formyl-3-methylfuroxan;4-formyl-3-methyl-1,2,5-oxadiazole 2-oxide;SCHEMBL1571419;CHEMBL1632054;DTXSID10561819;4-methyl-5-oxido-[1,2,5]oxadiazol-5-ium-3-carbaldehyde;4-Methyl-5-oxo-1,2,5lambda~5~-oxadiazole-3-carbaldehyde

Chemical Property of 1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide

Chemical Property:

• Melting Point: 44-46 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 267.5±32.0 °C(Predicted)
• PKA: 0.00±0.10(Predicted)
• PSA: 68.56000
• Density: 1.52±0.1 g/cm3(Predicted)
• LogP: 0.22400
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 128.02219199
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=[N+](ON=C1C=O)[O-]

Technology Process of 1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide

There total 4 articles about 1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl-, 5-oxide 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: 40.0%

trans-Crotonaldehyde (123-73-9,4170-30-3) → 4-formyl-3-methylfuroxan (123953-16-2)

Guidance literature:

With sodium nitrite; In acetic acid; for 1h; Ambient temperature;

Reference yield: 40.0%

crotonaldehyde (123-73-9,4170-30-3) → 4-formyl-3-methylfuroxan (123953-16-2)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/acsmedchemlett.5b00410

Reference yield:

4-methyl-3-furoxancarbaldehyde (123953-17-3) → 4-formyl-3-methylfuroxan (123953-16-2)

Guidance literature:

In various solvent(s); at 142 ℃; Equilibrium constant; further temperature;

upstream raw materials:

trans-Crotonaldehyde

4-methyl-3-furoxancarbaldehyde

crotonaldehyde

Downstream raw materials:

4-methyl-3-furoxancarbaldehyde

3-methyl-4-furoxancarboxylic acid

C₁₀H₁₀N₄O₄S

3-methyl-4-furoxanylcarbaldehyde oxime