7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

Base Information

• Chemical Name: 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
• CAS No.: 455885-78-6
• Molecular Formula: C₉H₉BrN₂O
• Molecular Weight: 241.087
• Hs Code.: 2933990090
• European Community (EC) Number: 874-506-2
• DSSTox Substance ID: DTXSID40449737
• Wikidata: Q82269251
• Mol file: 455885-78-6.mol

Synonyms:455885-78-6;7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one;7-Bromo-3,4-dihydro-1H-benzo[e][1,4]diazepin-5(2H)-one;7-bromo-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one;7-Bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one;7-bromo-1,2,3,4-tetrahydro-5H-benzo[e][1,4]diazepin-5-one;DTXSID40449737;AKOS022173496;AT21569;CS-0216305;EN300-392957;Z1269159409

Chemical Property of 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

Chemical Property:

• Boiling Point: 486.511 °C at 760 mmHg
• PKA: 14.08±0.20(Predicted)
• Flash Point: 248.033 °C
• PSA: 44.62000
• Density: 1.519 g/cm³
• LogP: 1.75280
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 239.98983
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

7-Bromo-3,4-dihydro-1H-benzo[e][1,4]diazepin-5(2H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC(=O)C2=C(N1)C=CC(=C2)Br

Technology Process of 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one

There total 2 articles about 7-Bromo-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one 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: 42.5%

2,3,4,5-Tetrahydro-7-bromo-1H-1,4-benzodiazepine-2,5-dione (195986-74-4) → 7-bromo-1,2,3,4-tetrahydrobenzo[e][1,4]diazepin-5-one (455885-78-6)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 14h; Heating;

Reference yield:

1,4-benzodiazepine-2,5-dione (5118-94-5) → 7-bromo-1,2,3,4-tetrahydrobenzo[e][1,4]diazepin-5-one (455885-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / Br₂ / acetic acid / 3 h / 20 °C

2: 42.5 percent / LiAlH₄ / tetrahydrofuran / 14 h / Heating

With lithium aluminium tetrahydride; bromine; In tetrahydrofuran; acetic acid;

Reference yield: 63.0%

7-bromo-1,2,3,4-tetrahydrobenzo[e][1,4]diazepin-5-one (455885-78-6) → 7-bromo-1-(4-chloro-benzoyl)-1,2,3,4-tetrahydro-benzo[e][1,4]diazepin-5-one

Guidance literature:

With triethylamine; In benzene; for 2h; Heating;

upstream raw materials:

2,3,4,5-Tetrahydro-7-bromo-1H-1,4-benzodiazepine-2,5-dione

1,4-benzodiazepine-2,5-dione