97945-17-0

Basic information

• Product Name: 4(1H)-Quinazolinone, 2,3,4a,5,8,8a-hexahydro-3-phenyl-2-thioxo-, cis-
• CAS NO: 97945-17-0
• Molecular Formula: C14H14N2OS
• Molecular Weight: 258.344
• Mol File: 97945-17-0.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: 4(1H)-Quinazolinone, 2,3,4a,5,8,8a-hexahydro-3-phenyl-2-thioxo-, cis-(CAS DataBase Reference)
• NIST Chemistry Reference: 4(1H)-Quinazolinone, 2,3,4a,5,8,8a-hexahydro-3-phenyl-2-thioxo-, cis-(97945-17-0)
• EPA Substance Registry System: 4(1H)-Quinazolinone, 2,3,4a,5,8,8a-hexahydro-3-phenyl-2-thioxo-, cis-(97945-17-0)

Safety Data

• Hazardous Substances Data: 97945-17-0(Hazardous Substances Data)

Upstream product

• 54162-90-2 trans-2-amino-4-cyclohexene-1-carboxylic acid 
• 103-72-0 phenyl isothiocyanate 
• 54162-90-2 (cis)-6-aminocyclohex-3-ene-1-carboxylic acid 

Downstream Products

• 93-98-1 N-phenyl benzoyl amide 
• 1003079-08-0 C₁₃H₁₃NO 
• 1003079-09-1 C₁₃H₁₃NO 
• 1003079-10-4 C₁₃H₁₃NO 

Relevant articles and documents

Flash vacuum pyrolysis (fvp) of some hexahydroquinazolin-4(1H)-ones

Some cis/trans-2-thioquinazolin-4-ones and their 2,4-dione analogs were subjected to flash vacuum pyrolysis. The cis- and trans-thio compounds reacted at lower temperatures than the cis- and trans-dioxo analogs, showing a lower thermal stability. All of these compounds afforded similar reactions: ring opening to the corresponding iso(thio)cyanate, the loss of H{radical dot} and {radical dot}NCS to form three isomeric cyclohexadienes and then aromatization to form the corresponding benzamide. The cis-dioxo compound also underwent a competitive retro Diels-Alder (RDA) reaction to form 3-phenylpyrimidine-2,4(1H,3H-dione(3-phenyluracil)) and butadiene. Kinetic measurements of the ring opening reaction supported a concerted β-elimination as the most probable mechanism.