1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-

Base Information

• Chemical Name: 1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-
• CAS No.: 81620-99-7
• Molecular Formula: C20H18N4O3
• Molecular Weight: 362.388
• ChEMBL ID: CHEMBL2001693
• NSC Number: 649748
• Mol file: 81620-99-7.mol

Synonyms:2-(3,4-dimethyl-5-isoxazolylamine)-N-(3,4-dimethyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine;2-DIDIN

Chemical Property of 1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-

Chemical Property:

• Vapor Pressure: 1.07E-12mmHg at 25°C
• Boiling Point: 562.9°C at 760 mmHg
• Flash Point: 294.3°C
• PSA: 93.52000
• Density: 1.36g/cm³
• LogP: 4.28230
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 362.13789045
• Heavy Atom Count: 27
• Complexity: 649

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(ON=C1C)NC2=CC(=NC3=C(C(=NO3)C)C)C4=CC=CC=C4C2=O
• Isomeric SMILES: CC1=C(ON=C1C)NC2=C/C(=N\C3=C(C(=NO3)C)C)/C4=CC=CC=C4C2=O

Technology Process of 1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)-

There total 2 articles about 1(4H)-Naphthalenone, 2-((3,4-dimethyl-5-isoxazolyl)amino)-4-((3,4-dimethyl-5-isoxazolyl)imino)- 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: 60.0%

5-amino-3,4-dimethylisoxazol (19947-75-2) + sodium-1,2-naphthoquinone-4-sulfonate → 2-(3,4-dimethyl-5-isoxazolylamine)-N-(3,4-dimethyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine (81620-99-7)

Guidance literature:

With hydrogenchloride; In water; 1.) room temperature, 30 min, 2.) reflux, 10 min;

DOI:10.1002/jps.2600780513

Reference yield:

5-amino-3,4-dimethylisoxazol (19947-75-2) + sodium 1,2-naphthoquinone-4-sulfonate (521-24-4) → 2-(3,4-dimethyl-5-isoxazolylamine)-N-(3,4-dimethyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine (81620-99-7)

Guidance literature:

With hydrogenchloride; In water; for 0.5h; Ambient temperature;

DOI:10.1002/jps.2600790820

Reference yield:

ethanol (64-17-5) + 2-(3,4-dimethyl-5-isoxazolylamine)-N-(3,4-dimethyl-5-isoxazolyl)-1,4-naphthoquinone-4-imine (81620-99-7) → carbon dioxide (124-38-9,18923-20-1) + N-(3,4-dimethyl-5-isoxazolyl)-4-amino-1,2-naphthoquinone (81620-95-3) + butanone (78-93-3)

Guidance literature:

With disodium hydrogenphosphate; citric acid; at 70 ℃; Rate constant; Product distribution; Kinetics; degradation at various pH, E_a;

DOI:10.1002/jps.2600780513

upstream raw materials:

5-amino-3,4-dimethylisoxazol

sodium 1,2-naphthoquinone-4-sulfonate

Downstream raw materials:

carbon dioxide

N-(3,4-dimethyl-5-isoxazolyl)-4-amino-1,2-naphthoquinone

butanone