(cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: (cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
• CAS No.: 113770-65-3
• Molecular Formula: C₂₀H₁₉Cl₂N₃O₅S
• Molecular Weight: 484.36
• European Community (EC) Number: 601-280-2
• Mol file: 113770-65-3.mol

Synonyms:(cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate;113770-65-3;SCHEMBL14875727

Chemical Property of (cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Chemical Property:

• Refractive Index: 1.671
• Boiling Point: 657.7±65.0 °C(Predicted)
• PKA: 2.94±0.12(Predicted)
• PSA: 100.92000
• Density: 1.49
• LogP: 4.64800
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 483.0422473
• Heavy Atom Count: 31
• Complexity: 703

Purity/Quality:

97% ^*data from raw suppliers

(cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl4-methylbenzenesulfonate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@](O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl

Technology Process of (cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

There total 45 articles about (cis-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate 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: 80.6%

p-toluenesulfonyl chloride (98-59-9) + cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol (67914-85-6) → Toluene-4-sulfonic acid (2R,4R)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethyl ester (113770-65-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 24.3333h; Reflux;

Reference yield: 75.0%

p-toluenesulfonyl chloride (98-59-9) + (2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methanol → 2RS,4RS-toluene-4-sulfonic acid (2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)methyl-1,3-dioxolan-4-yl)methyl ester (113770-65-3)

Guidance literature:

With pyridine; 1.) 0 deg C, 1 h, 2.) RT, 48 h;

DOI:10.1016/0223-5234(96)88277-8

Reference yield: 59.7%

p-toluenesulfonyl chloride (98-59-9) + (2R,4S)-(+)-2-(2,4-dichlorophenyl)-2-<(1H-1,2,4-triazol-1-yl)methyl>-1,3-dioxolane-4-methanol (172587-57-4) → (2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-4-tozyloxymethyl-1,3-dioxolane (154003-23-3,113770-65-3)

Guidance literature:

With triethylamine; In dichloromethane; at -20 - 25 ℃; for 5h; Time;

upstream raw materials:

p-toluenesulfonyl chloride

(+/-)-2,3-dihydroxypropyl tosylate

1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

solketal tosylate

Downstream raw materials:

(2R,4S,2'S)-Itraconazole

(2S,4R,2'S)-Itraconazole

(2S,4S,2'S)-Itraconazole

(2S,4S,2'R)-Itraconazole