4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)-

Base Information

• Chemical Name: 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)-
• CAS No.: 137731-12-5
• Molecular Formula: C₂₁H₂₁N₅
• Molecular Weight: 343.431
• DSSTox Substance ID: DTXSID30160282
• Nikkaji Number: J425.854A
• Mol file: 137731-12-5.mol

Synonyms:BRN 4821327;4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)-;5-(4-Phenyl-1-piperidinyl)-4H-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine;137731-12-5;DTXSID30160282;5-(4-phenylpiperidin-1-yl)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;LS-156372

Chemical Property of 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)-

Chemical Property:

• Vapor Pressure: 2.52E-13mmHg at 25°C
• Boiling Point: 577.3°C at 760 mmHg
• Flash Point: 302.9°C
• Density: 1.3g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 343.17969569
• Heavy Atom Count: 26
• Complexity: 507

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1C2=CC=CC=C2)C3=NC4=CC=CC=C4N5C=NN=C5C3

Technology Process of 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)-

There total 2 articles about 4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepine, 5-(4-phenyl-1-piperidinyl)- 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:

2-(Dimethylamino)-1,3-dihydro-2H-1,5-benzodiazepin-2-one (62537-60-4) → 5-(4-Phenyl-piperidin-1-yl)-4H-2,3,6,10b-tetraaza-benzo[e]azulene (137731-12-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 54 percent / glacial CH₃COOH / various solvent(s) / 2 h / 200 °C

2: 1.) titanium tetrachloride, anisole / 1.) toluene, 0 deg C, 2.) toluene, 6h

With titanium tetrachloride; acetic acid; methoxybenzene; In various solvent(s);

DOI:10.1016/0223-5234(91)90144-C

Reference yield:

4-phenylpiperidine (771-99-3) + 4H-<1,2,4>-triazolo<4,3-a><1,5>benzodiazepin-5(6H)-one (137731-06-7) → 5-(4-Phenyl-piperidin-1-yl)-4H-2,3,6,10b-tetraaza-benzo[e]azulene (137731-12-5)

Guidance literature:

With titanium tetrachloride; methoxybenzene; Yield given. Multistep reaction; 1.) toluene, 0 deg C, 2.) toluene, 6h;

DOI:10.1016/0223-5234(91)90144-C

upstream raw materials:

4-phenylpiperidine

4H-<1,2,4>-triazolo<4,3-a><1,5>benzodiazepin-5(6H)-one

2-(Dimethylamino)-1,3-dihydro-2H-1,5-benzodiazepin-2-one