(4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one

Base Information

• Chemical Name: (4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
• CAS No.: 247565-03-3
• Molecular Formula: C17H14ClF3N2O2
• Molecular Weight: 370.75300
• DSSTox Substance ID: DTXSID80465274
• Nikkaji Number: J1.308.587K
• Wikidata: Q82291096
• Mol file: 247565-03-3.mol

Synonyms:247565-03-3;2(1H)-QUINAZOLINONE, 6-CHLORO-3,4-DIHYDRO-4-HYDROXY-3-[(1R)-1-PHENYLETHYL]-4-(TRIFLUOROMETHYL)-, (4S)-;CTK4F4335;(4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one;DTXSID80465274

Chemical Property of (4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one

Chemical Property:

• Melting Point: 232-233°C
• PSA: 56.06000
• LogP: 4.04320
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 370.0695899
• Heavy Atom Count: 25
• Complexity: 513

Purity/Quality:

(4S)-6-Chloro-3,4-dihydro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-2(1H)quinazolinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)N2C(=O)NC3=C(C2(C(F)(F)F)O)C=C(C=C3)Cl
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N2C(=O)NC3=C([C@@]2(C(F)(F)F)O)C=C(C=C3)Cl
• Uses: (4S)-6-Chloro-3,4-dihydro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-2(1H)quinazolinone, is an intermediate in the synthesis of HIV non-nucleoside reverse transcriptase inhibitor, DPC 961 (D585800).

Technology Process of (4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one

There total 2 articles about (4S)-6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one 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:

(1R)-1-phenylethyl isocyanate (33375-06-3) + 4-chloro-2-trifluoroacetylaniline hydrochloride hydrate (214353-17-0) → (R)-6-Chloro-4-hydroxy-3-((R)-1-phenyl-ethyl)-4-trifluoromethyl-3,4-dihydro-1H-quinazolin-2-one (497235-42-4) + 3-((1R)-1-phenylethyl)-(4S)-6-chloro-4-hydroxy-4-(trifluoromethyl)-1,3,4-trihydroquinazolin-2-one (247565-03-3)

Guidance literature:

(1R)-1-phenylethyl isocyanate; 4-chloro-2-trifluoroacetylaniline hydrochloride hydrate; With hydrogenchloride; In tetrahydrofuran; water; at 0 - 17 ℃;

With hydrogenchloride; In tetrahydrofuran; water; at 60 ℃; for 1h; Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(00)00331-2

Reference yield:

(1R)-1-phenylethyl isocyanate (33375-06-3) + 4-chloro-2-trifluoroacetylaniline hydrochloride hydrate (214353-17-0) → (R)-6-Chloro-4-hydroxy-3-((R)-1-phenyl-ethyl)-4-trifluoromethyl-3,4-dihydro-1H-quinazolin-2-one (497235-42-4) + 3-((1R)-1-phenylethyl)-(4S)-6-chloro-4-hydroxy-4-(trifluoromethyl)-1,3,4-trihydroquinazolin-2-one (247565-03-3) + 1-[4-Chloro-2-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)-phenyl]-3-((R)-1-phenyl-ethyl)-urea

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 0 - 17 ℃; Title compound not separated from byproducts;

DOI:10.1016/S0040-4039(00)00331-2

Reference yield:

3-((1R)-1-phenylethyl)-(4S)-6-chloro-4-hydroxy-4-(trifluoromethyl)-1,3,4-trihydroquinazolin-2-one (247565-03-3) → 3-((1R)-1-phenylethyl)-6-chloro-4-(trifluoromethyl)-3-hydroquinazolin-2-one (497235-43-5)

Guidance literature:

With thionyl chloride; triethylamine; In toluene; at 0 ℃; for 1h;

DOI:10.1016/S0040-4039(00)00331-2

upstream raw materials:

(1R)-1-phenylethyl isocyanate

4-chloro-2-trifluoroacetylaniline hydrochloride hydrate

Downstream raw materials:

3-((1R)-1-phenylethyl)-6-chloro-4-(trifluoromethyl)-3-hydroquinazolin-2-one

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