3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Base Information

• Chemical Name: 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
• CAS No.: 86499-96-9
• Molecular Formula: C10H10BrNO
• Molecular Weight: 240.099
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40373760
• Nikkaji Number: J911.052F
• Mol file: 86499-96-9.mol

Synonyms:86499-96-9;3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;3-bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one;3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one;3-Bromo-1,3,4,5-tetrahydro-benzo[b]azepin-2-one;3-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;3-Bromo-2,3,4,5-tetrahydro-2-OXO-1H-1-benzazepine;2h-1-benzazepin-2-one, 3-bromo-1,3,4,5-tetrahydro-;MFCD03085918;3-bromo-2,3,4,5-trtrahydro-2h-1-benzazepine-2-one;3-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one;SCHEMBL2214341;3-bromo-1,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one;AMY4125;DTXSID40373760;JMXPGCGROVEPID-UHFFFAOYSA-N;BCP34603;BBL010024;STK711122;AKOS005530697;AC-6870;SB39152;AS-10875;SY020870;B3393;CS-0004294;FT-0642044;EN300-171678;3-bromo-1,3,4,5-tetrahydrobenzo[b]azepin-2-one;A841687;AN-668/40768842;3-Bromo-4,5-dihydro-1H-1-benzoazepine-2(3H)-one;J-511785;2H-1-Benzazepin-2-one,3-bromo-1,3,4,5-tetrahydro-;3-Bromo-2,3,4,5-tetrahydro-1H-[1]-benzazepin-2-one;3-Bromo-2,3,4,5-Trtrahydro-2H-1-benzazepine-2-one;3-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Chemical Property of 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Chemical Property:

• Appearance/Colour: white or off-white crystalline powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 164 °C
• Refractive Index: 1.59
• Boiling Point: 383.181 °C at 760 mmHg
• PKA: 13.59±0.40(Predicted)
• Flash Point: 185.542 °C
• PSA: 29.10000
• Density: 1.492 g/cm³
• LogP: 2.47280
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: slightly soluble in ethanol, benzene, acetone, insoluble in water
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 238.99458
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-1,3,4,5-tetrahydro-2h-1-benzazepin-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=CC=CC=C2NC(=O)C1Br
• Uses: 3-Bromo-1,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one is an intermediate in the synthesis of Benazepril Hydrochloride. Benazepril Hydrochloride?is a first-line antihypertensive drug recommended by the WHO. It is a chiral drug with excellent clinical efficacy, strong safety and tiny side effects in the international antihypertensive drugs of angiotensin converting enzyme inhibitors.

Technology Process of 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

There total 9 articles about 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-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: 98.0%

2-bromo-3,4-dihydro-N-hydroxy-(2H)-naphthaleneimine (56384-59-9) → 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (86499-96-9)

Guidance literature:

2-bromo-3,4-dihydro-N-hydroxy-(2H)-naphthaleneimine; at 60 ℃; for 20h;

With water; Temperature;

Reference yield: 70.1%

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one (4424-80-0) → 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (86499-96-9)

Guidance literature:

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one; With phosphorus pentachloride; iodine; In chloroform; at 0 ℃; for 0.5h;

With bromine; In chloroform; at 0 - 20 ℃; for 4h; Refluxed;

Reference yield:

2-Bromo-3,4-dihydro-2H-naphthalen-1-one oxime + 5-chloro-N-{1-[2'-(methylsulfonyl)-1,1'-biphenyl-4-yl]-2-oxo-2,3,4, 5-tetrahydro-1H-1-benzazepin-3-yl}-2-thiophenesulfonamide → 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (86499-96-9)

Guidance literature:

With (1S,2R)-(+)-norphedrine; In dichloromethane;

upstream raw materials:

2-bromo-3,4-dihydro-N-hydroxy-(2H)-naphthaleneimine

2-bromo-1-tetralone

3,4-dihydronaphthalene-1(2H)-one

2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one

Downstream raw materials:

3-((S)-1-Phenyl-ethylamino)-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

3,7-dibromo-1,3,4,5-tetrahydro-1-benzazepin-2-one

(R)-3-{4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl}-1,3,4,5-tetrahydro-1-benzazepin-2-one

(S)-3-{4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl}-1,3,4,5-tetrahydro-1-benzazepin-2-one