6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine

Base Information

• Chemical Name: 6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine
• CAS No.: 939759-12-3
• Molecular Formula: C₁₀H₁₂BrN
• Molecular Weight: 226.116
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00585706
• Wikidata: Q82477695
• Mol file: 939759-12-3.mol

Synonyms:939759-12-3;6-BROMO-2,3,4,5-TETRAHYDRO-1H-1-BENZAZEPINE;6-Bromo-2,3,4,5-tetrahydro-1H-benzo[b]azepine;SCHEMBL15523824;DTXSID00585706;QUYHDDXMHIYZIT-UHFFFAOYSA-N;MFCD09026489;AKOS022176798;AS-39014;CS-0255274;EN300-132385;Z1649677631

Chemical Property of 6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine

Chemical Property:

• PSA: 12.03000
• LogP: 3.33530
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 225.01531
• Heavy Atom Count: 12
• Complexity: 149

Purity/Quality:

98%+ ^*data from raw suppliers

6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCNC2=C(C1)C(=CC=C2)Br

Technology Process of 6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine

There total 2 articles about 6-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepine 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: 63.0%

(E)-5-bromo-3,4-dihydronaphthalen-1(2H)-one oxime → 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b]azepine (939759-12-3)

Guidance literature:

(E)-5-bromo-3,4-dihydronaphthalen-1(2H)-one oxime; With diisobutylaluminium hydride; In hexane; dichloromethane; at -10 - 20 ℃; for 2h; Inert atmosphere;

With sodium fluoride; In hexane; dichloromethane; water; at -10 - 0 ℃; for 0.5h; Inert atmosphere;

DOI:10.1016/j.bmcl.2019.126929

Reference yield:

5-bromo-1-tetralone (68449-30-9) → 6-bromo-2,3,4,5-tetrahydro-1H-benzo[b]azepine (939759-12-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydroxylamine hydrochloride / pyridine / 1 h / 20 °C

2.1: diisobutylaluminium hydride / dichloromethane; hexane / 2 h / -10 - 20 °C / Inert atmosphere

2.2: 0.5 h / 0 °C

With hydroxylamine hydrochloride; diisobutylaluminium hydride; In pyridine; hexane; dichloromethane;

upstream raw materials:

5-bromo-1-tetralone

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