3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-YL]benzonitrile

Base Information

• Chemical Name: 3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-YL]benzonitrile
• CAS No.: 172649-40-0
• Molecular Formula: C₁₇H₁₃F₃N₂O
• Molecular Weight: 318.298
• Hs Code.: 2933499090
• UNII: 6J3ZRL30TZ
• DSSTox Substance ID: DTXSID20431296
• Nikkaji Number: J1.752.457G
• Wikidata: Q76414494
• ChEMBL ID: CHEMBL491091
• Mol file: 172649-40-0.mol

Synonyms:ZD0947

Chemical Property of 3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-YL]benzonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.573
• Boiling Point: 420.402°C at 760 mmHg
• Flash Point: 208.052°C
• PSA: 52.89000
• Density: 1.365g/cm³
• LogP: 4.02718
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 318.09799753
• Heavy Atom Count: 23
• Complexity: 624

Purity/Quality:

97% ^*data from raw suppliers

3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C(C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1
• Isomeric SMILES: C1CC2=C([C@@H](C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1

Technology Process of 3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-YL]benzonitrile

There total 17 articles about 3-[(4S)-5-Oxo-2-(trifluoromethyl)-1,4,5,6,7,8-hexahydroquinolin-4-YL]benzonitrile 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: 85.0%

(S)-4-(3-Cyano-phenyl)-5-oxo-2-trifluoromethyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid; compound with (S)-1-phenyl-ethylamine → ZD 0947 (172649-40-0)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; Heating;

DOI:10.1016/S0040-4039(02)00975-9

Reference yield: 79.0%

(-)-4-(3-cyanophenyl)-2-trifluoromethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid (172649-33-1) → (-)-4-(3-Cyanophenyl)-2-trifluoromethyl-4,6,7,8-tetrahydro-5(1H)-quinolone (172649-40-0)

Guidance literature:

In 1-methyl-pyrrolidin-2-one;

Reference yield: 79.0%

(S)-(-)-4-(3-cyanophenyl)-2-trifluoromethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylic acid → ZD 0947 (172649-40-0)

Guidance literature:

In 1-methyl-pyrrolidin-2-one;

upstream raw materials:

4-(3-cyano-phenyl)-5-oxo-2-trifluoromethyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 3-methyl-but-2-enyl ester

4-(3-cyano-phenyl)-2-hydroxy-5-oxo-2-trifluoromethyl-1,2,3,4,5,6,7,8-octahydro-quinoline-3-carboxylic acid 3-methyl-but-2-enyl ester

4-(3-Cyano-phenyl)-2-hydroxy-5-oxo-2-trifluoromethyl-1,2,3,4,5,6,7,8-octahydro-quinoline-3-carboxylic acid (E)-3,7-dimethyl-octa-2,6-dienyl ester

4-(3-Cyano-phenyl)-5-oxo-2-trifluoromethyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid (E)-3,7-dimethyl-octa-2,6-dienyl ester