Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl-

Base Information

• Chemical Name: Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl-
• CAS No.: 112634-56-7
• Molecular Formula: C19H17 Cl F N3 O
• Molecular Weight: 357.8092
• DSSTox Substance ID: DTXSID80920853
• Mol file: 112634-56-7.mol

Synonyms:BRN 5137447;112634-56-7;Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl-;C19H17ClFN3O;DTXSID80920853;C19-H17-Cl-F-N3-O;LS-136112;9-Chloro-7-(2-fluorophenyl)-2-methyl-1,2,4a,5-tetrahydropyrimido[1,6-a][1,4]benzodiazepin-3(4H)-one

Chemical Property of Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl-

Chemical Property:

• Vapor Pressure: 1.41E-11mmHg at 25°C
• Boiling Point: 536.3°C at 760 mmHg
• Flash Point: 278.2°C
• Density: 1.38g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 357.1044180
• Heavy Atom Count: 25
• Complexity: 557

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CN2C(CC1=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F

Technology Process of Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl-

There total 1 articles about Pyrimido(1,6-a)(1,4)benzodiazepin-3(4H)-one, 1,2,4a,5-tetrahydro-9-chloro-7-(2-fluorophenyl)-2-methyl- 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: 82.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetamide (112634-53-4) → 9-chloro-7-(2-fluorophenyl)-1,2,4,5-tetrahydro-2-methyl-3H-pyrimido<1,6-a><1,4>benzodiazepin-3-one (112634-56-7)

Guidance literature:

With toluene-4-sulfonic acid; In ethanol; for 18h; Heating;

DOI:10.1002/jhet.5570240327

Reference yield: 57.0%

9-chloro-7-(2-fluorophenyl)-1,2,4,5-tetrahydro-2-methyl-3H-pyrimido<1,6-a><1,4>benzodiazepin-3-one (112634-56-7) → <7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene>-N-formyl-N-methylacetamide (112634-62-5)

Guidance literature:

With manganese(IV) oxide; In benzene; for 6h; Heating;

DOI:10.1002/jhet.5570240327

upstream raw materials:

formaldehyd

7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-2-acetamide

Downstream raw materials:

<7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ylidene>-N-formyl-N-methylacetamide