4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester

Base Information

• Chemical Name: 4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester
• CAS No.: 917389-21-0
• Molecular Formula: C19H16F4N2O4
• Molecular Weight: 412.341
• European Community (EC) Number: 801-725-2
• UNII: SV7PXZ9T3K
• Mol file: 917389-21-0.mol

Synonyms:917389-21-0;Methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate;4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester;SV7PXZ9T3K;SCHEMBL8746748;CS-M2410;AKOS037650396;CS-14745;C12718;methyl {8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate;methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate;Methyl 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-4-quinazolineacetate;methyl{8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl}acetate;Methyl2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate

Chemical Property of 4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester

Chemical Property:

• Boiling Point: 505.1±50.0 °C(Predicted)
• PKA: 12.19±0.40(Predicted)
• PSA: 67.87000
• Density: 1.359±0.06 g/cm3(Predicted)
• LogP: 4.71240
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 412.10461964
• Heavy Atom Count: 29
• Complexity: 618

Purity/Quality:

99% ^*data from raw suppliers

4-Quinazolineaceticacid,8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-,methylester 99.82% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)NC2=O)CC(=O)OC

Technology Process of 4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester

There total 11 articles about 4-Quinazolineacetic acid, 8-fluoro-1,2,3,4-tetrahydro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-, methyl ester 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: 95.0%

C19H16F4N2O4 → methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate (917389-21-0)

Guidance literature:

With dmap; at 30 ℃; for 6h; Reagent/catalyst; Temperature; Large scale;

Reference yield: 89.0%

methyl-(E)-3-(3-fluoro-2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)phenyl)acrylate (917389-26-5) → methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate (917389-21-0)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetone; at 56 ℃; for 4h; Product distribution / selectivity;

Reference yield: 84.1%

methyl-(2Z)-3-[3-fluoro-2-({[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl}amino)-phenyl]acrylate → methyl 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl)acetate (917389-21-0)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetone; for 4h; Reflux; Large scale;

upstream raw materials:

methyl-(E)-3-(3-fluoro-2-(3-(2-methoxy-5-(trifluoromethyl)phenyl)ureido)phenyl)acrylate

2-Fluoroaniline

2-methoxy-5-trifluoromethylphenyl isocyanate

N-(2-fluorophenyl)-N'-[2-methoxy-5-(trifluoromethyl)phenyl]urea

Downstream raw materials:

(S)-2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)-phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid

methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl] acetate

(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]succinic acid {(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-5-(trifluormethyl)phenyl)-3,4-dihydroquinazolin-4-yl}acetic acid methyl ester

(R)-2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid

Refernces

• 1、 -. "DIHYDROQUINAZOLINE INHIBITORS OF VIRAL TERMINASE". . . Retrieved 2016/08/03.
• 2、 -. "Salts of a dihydroquinazoline derivative". . . Retrieved 2015/02/25.