Isoconazole nitrate

Base Information

• Chemical Name: Isoconazole nitrate
• CAS No.: 24168-96-5
• Molecular Formula: C₁₈H₁₄Cl₄N₂O*HNO₃
• Molecular Weight: 479.147
• Hs Code.: 2933290090
• European Community (EC) Number: 254-769-4,246-051-4
• UNII: 5AS8P3N30X
• DSSTox Substance ID: DTXSID60946995
• Wikidata: Q27261756
• NCI Thesaurus Code: C98015
• Mol file: 24168-96-5.mol

Synonyms:1-(2,4-dichloro beta-(2,6-dichlorobenzyloxy)phenethyl) imidazole;Fazol;Gyno Icaden;Gyno-Travogen;Icaden;isoconazole;isoconazole nitrate;R15454;Travogyn

Chemical Property of Isoconazole nitrate

Chemical Property:

• Appearance/Colour: COA
• Melting Point: 178-182 °C
• Boiling Point: 555.1 °C at 760 mmHg
• Flash Point: 289.5 °C
• PSA: 93.10000
• Density: 1.4 g/cm³
• LogP: 6.63030
• Storage Temp.: Refrigerator
• Solubility.: Very slightly soluble in water, soluble in methanol, slightly soluble in ethanol (96 per cent).
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 478.978717
• Heavy Atom Count: 29
• Complexity: 431

Purity/Quality:

99% ^*data from raw suppliers

Isoconazole Nitrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]
• Uses: Antibacterial; antifungal Isoconazole Nitrate acts as an antibacterial in the local treatment of vaginitis; antifungal agent (1,2).

Technology Process of Isoconazole nitrate

There total 8 articles about Isoconazole nitrate 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: 98.0%

isoconazole → Fazol (27523-40-6,24168-96-5)

Guidance literature:

With nitric acid; In acetone; for 12h;

DOI:10.1016/j.poly.2012.10.040

Reference yield:

2,4-dichlorophenacyl bromide (2631-72-3) → Fazol (27523-40-6,24168-96-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sodium tetrahydroborate / isopropyl alcohol / 2 h / 3 - 20 °C

2.1: acetonitrile / Reflux

3.1: sodium hydride / 1,4-dioxane; mineral oil / 1 h / 20 °C / Inert atmosphere; Reflux

3.2: Inert atmosphere; Reflux

4.1: nitric acid / acetone / 12 h

With sodium tetrahydroborate; nitric acid; sodium hydride; In 1,4-dioxane; isopropyl alcohol; acetone; acetonitrile; mineral oil;

DOI:10.1016/j.poly.2012.10.040

Reference yield:

2,2',4'-trichloroacetophenone (4252-78-2) → Fazol (27523-40-6,24168-96-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sodium tetrahydroborate / isopropyl alcohol / 2 h / 3 - 20 °C

2.1: acetonitrile / Reflux

3.1: sodium hydride / 1,4-dioxane; mineral oil / 1 h / 20 °C / Inert atmosphere; Reflux

3.2: Inert atmosphere; Reflux

4.1: nitric acid / acetone / 12 h

With sodium tetrahydroborate; nitric acid; sodium hydride; In 1,4-dioxane; isopropyl alcohol; acetone; acetonitrile; mineral oil;

DOI:10.1016/j.poly.2012.10.040

upstream raw materials:

2,4-dichlorophenacyl bromide

2,2',4'-trichloroacetophenone

1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanone

α-(chloromethyl)-2,4-dichlorobenzyl alcohol

Downstream raw materials:

[CuCl₂₍isoconazole)₂]

Refernces