[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Base Information

• Chemical Name: [2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• CAS No.: 67914-86-7
• Molecular Formula: C14H15Cl2N3O5S
• Molecular Weight: 408.262
• Hs Code.: 2933990090
• European Community (EC) Number: 267-749-5
• ChEMBL ID: CHEMBL410503
• Mol file: 67914-86-7.mol

Synonyms:115897-54-6;[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate;[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate;2-(2,4-DICHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL METHYL)-1,3-DIOXALANE-4-YL METHYL METHANE SULFONATE;2-(2,4-DICHLOROPHENYL)-2-(1,2,4-TRIAZOL-1-YL METHYL)-1,3-DIOXOLANE-4-YL METHYL METHANE SULFONATE;C14H15Cl2N3O5S;C14-H15-Cl2-N3-O5-S;Triazole-based ligand, 18;CHEMBL410503;SCHEMBL9283241;BDBM21167;QIMASXGTWQEFGS-UHFFFAOYSA-N;cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate;cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate;MFCD00806008;STK753364;AKOS000583102;AKOS025245596;FT-0642822;FT-0657654;SR-01000316975;SR-01000316975-1;(2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl methanesulfonate;2-(2,4-Dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxalane4-yl methyl methane sulfonate

Chemical Property of [2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Chemical Property:

• Appearance/Colour: white-to-off-white powder
• Vapor Pressure: 4.42E-15mmHg at 25°C
• Melting Point: 98 °C
• Refractive Index: 1.647
• Boiling Point: 615.5 °C at 760 mmHg
• PKA: 2.94±0.12(Predicted)
• Flash Point: 326 °C
• PSA: 100.92000
• Density: 1.59 g/cm³
• LogP: 2.91030
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 407.0109471
• Heavy Atom Count: 25
• Complexity: 563

Purity/Quality:

99% ^*data from raw suppliers

cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl-methyl)-1,3-dioxolan-4-yl]methylMethanesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)OCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

Technology Process of [2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

There total 2 articles about [2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate 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: 87.0%

methanesulfonyl chloride (124-63-0) + cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol (67914-85-6) → cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (67914-86-7,854372-78-4)

Guidance literature:

With pyridine;

DOI:10.1021/jm00358a032

Reference yield:

(+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate (61397-56-6) → cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (67914-86-7,854372-78-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH, 3.) aq. NaOH

2: 87 percent / pyridine

With pyridine; sodium hydroxide; sodium hydride;

DOI:10.1021/jm00358a032

Reference yield:

cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (67914-86-7,854372-78-4) + 4-(4-hydroxyphenyl)-1-(1-methylethyl)piperazine (67914-97-0) → (+/-)-Terconazole (67915-31-5,1486497-66-8)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) Me₂SO, 1 h, 2.) Me₂SO, 80 deg C, 4 h;

DOI:10.1021/jm00358a032

upstream raw materials:

methanesulfonyl chloride

cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

(+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate

Downstream raw materials:

4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-methyl-2,4-dihydro-[1,2,4]triazol-3-one

4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-ethyl-2,4-dihydro-[1,2,4]triazol-3-one

4-[4-(4-{4-[(2R,4S)-2-(2,4-Dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-propyl-2,4-dihydro-[1,2,4]triazol-3-one

cis-4-<4-<4-<4-<<2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl>methoxy>phenyl>-1-piperazinyl>phenyl>-2,4-dihydro-2-(1-methylethyl)-3H-1,2,4-triazol-3-one