Capravirine

Base Information

• Chemical Name: Capravirine
• CAS No.: 178979-85-6
• Deprecated CAS: 253199-04-1
• Molecular Formula: C20H20 Cl2 N4 O2 S
• Molecular Weight: 451.376
• UNII: VHC779598X
• DSSTox Substance ID: DTXSID30170689
• Nikkaji Number: J956.384I
• Wikipedia: Capravirine
• Wikidata: Q5036216
• NCI Thesaurus Code: C81612
• Metabolomics Workbench ID: 151632
• ChEMBL ID: CHEMBL435128
• Mol file: 178979-85-6.mol

Synonyms:(5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl)methyl aminoformate;1H-imidazole-2-methanol, 5-((3,5-dichlorophenyl)thio)-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, carbamate (ester);AG 1549;AG-1549;AG1549;capravirine

Chemical Property of Capravirine

Chemical Property:

• Vapor Pressure: 1.42E-16mmHg at 25°C
• Melting Point: 88° (dec)
• Boiling Point: 646°Cat760mmHg
• PKA: 13.01±0.50(Predicted)
• Flash Point: 344.5°C
• PSA: 108.33000
• Density: 1.4g/cm³
• LogP: 6.20340
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 450.0684025
• Heavy Atom Count: 29
• Complexity: 529

Purity/Quality:

98%Min ^*data from raw suppliers

CAPRAVIRINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
• Recent ClinicalTrials: Capravirine (AG1549) in Combination With Viracept and Two NRTIs in HIV Infected Patients Who Failed an Initial NNRTI Containing Regimen
• Uses: Antiviral (reverse transcriptase inhibitor).

Technology Process of Capravirine

There total 4 articles about Capravirine 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: 93.2%

isocyanate de chlorosulfonyle (1189-71-5) + 2-Hydroxymethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1-(pyridin-4-yl)methyl-1H-imidazole (178981-89-0) → capravirine (178979-85-6)

Guidance literature:

isocyanate de chlorosulfonyle; 2-Hydroxymethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1-(pyridin-4-yl)methyl-1H-imidazole; In ethyl acetate; at -30 - 20 ℃; for 1.5h;

With hydrogenchloride; water; In ethyl acetate; at -30 - 40 ℃; for 1h;

With sodium carbonate; In water; ethyl acetate; at 20 ℃; Product distribution / selectivity;

Reference yield: 85.0%

→ capravirine (178979-85-6)

Guidance literature:

Reference yield: 61.0%

2-carbamoyloxymethyl-4-isopropyl-1-(pyridin-4-yl)methyl-1H-imidazole (209743-76-0) + 3,5-dichlorobenzenesulfenyl chloride (74282-78-3) → capravirine (178979-85-6)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at -30 ℃; for 0.5h; Product distribution / selectivity;

upstream raw materials:

isocyanate de chlorosulfonyle

2-Hydroxymethyl-5-(3,5-dichlorophenylthio)-4-isopropyl-1-(pyridin-4-yl)methyl-1H-imidazole

2-carbamoyloxymethyl-4-isopropyl-1-(pyridin-4-yl)methyl-1H-imidazole

3,5-dichlorobenzenesulfenyl chloride

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