Neticonazole

Base Information

• Chemical Name: Neticonazole
• CAS No.: 130726-68-0
• Molecular Formula: C17H22 N2 O S
• Molecular Weight: 302.44
• UNII: KVL61ZF9UO
• DSSTox Substance ID: DTXSID4057633
• Nikkaji Number: J395.864G
• Wikipedia: Neticonazole
• Wikidata: Q6999726
• NCI Thesaurus Code: C66235
• ChEMBL ID: CHEMBL2107447
• Mol file: 130726-68-0.mol

Synonyms:1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-1H-imidazole;neticonazole;SS-717;SS717

Chemical Property of Neticonazole

Chemical Property:

• Vapor Pressure: 8.66E-09mmHg at 25°C
• Melting Point: 37-39°
• Boiling Point: 464°Cat760mmHg
• Flash Point: 234.4°C
• PSA: 52.35000
• Density: 1.06g/cm³
• LogP: 4.66180
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 302.14528450
• Heavy Atom Count: 21
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

Neticonazole 99.46% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC1=CC=CC=C1C(=CSC)N2C=CN=C2
• Isomeric SMILES: CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2

Technology Process of Neticonazole

There total 3 articles about Neticonazole 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: 56.0%

1-Bromopentane (110-53-2) + (E)-1-<1-(2-Hydroxyphenyl)-2-(methylthio)ethenyl>-1H-imidazole (138206-46-9) → (E)-1-<2-(Methylthio)-1-<2-(pentyloxy)phenyl>ethenyl>-1H-imidazole (130726-68-0)

Guidance literature:

In N,N-dimethyl-formamide; for 3h; Ambient temperature;

DOI:10.1248/cpb.39.2301

Reference yield:

α,α-dibromo-o-hydroxyacetophenone (56986-82-4) → (E)-1-<2-(Methylthio)-1-<2-(pentyloxy)phenyl>ethenyl>-1H-imidazole (130726-68-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) SOCl₂ / 1.) CH₂Cl₂, 30 min, room temperature, 2.) CH₂Cl₂, 30 min, room temperature

2: 56 percent / dimethylformamide / 3 h / Ambient temperature

With thionyl chloride; In N,N-dimethyl-formamide;

DOI:10.1248/cpb.39.2301

Reference yield:

2-(2-bromoacetyl)hydroxybenzene (2491-36-3) → (E)-1-<2-(Methylthio)-1-<2-(pentyloxy)phenyl>ethenyl>-1H-imidazole (130726-68-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 98 percent / methanol / 0.5 h / Ambient temperature

2: 1.) SOCl₂ / 1.) CH₂Cl₂, 30 min, room temperature, 2.) CH₂Cl₂, 30 min, room temperature

3: 56 percent / dimethylformamide / 3 h / Ambient temperature

With thionyl chloride; In methanol; N,N-dimethyl-formamide;

DOI:10.1248/cpb.39.2301

upstream raw materials:

1-Bromopentane

(E)-1-<1-(2-Hydroxyphenyl)-2-(methylthio)ethenyl>-1H-imidazole

α,α-dibromo-o-hydroxyacetophenone

2-(2-bromoacetyl)hydroxybenzene

Refernces