1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

Base Information

• Chemical Name: 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
• CAS No.: 137976-09-1
• Molecular Formula: C17H16N2O2
• Molecular Weight: 280.326
• DSSTox Substance ID: DTXSID80443835
• Wikidata: Q82261801
• Mol file: 137976-09-1.mol

Synonyms:137976-09-1;1-(4-Amino-benzoyl)-1,2,3,4-tetrahydro-benzo[b]azepin-5-one;1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one;SCHEMBL6991836;DTXSID80443835;VWFZSVSAZLYSFX-UHFFFAOYSA-N;1-(4-aminobenzoyl)-2,3,4,5-tetrahydro1H-1-benzazepin-5-one;AKOS015917782;AM20090731;1-(4-aminobenzoyl)-3,4-dihydro-1H-benzoazepin-5(2H)-one;1-(4-Aminobenzoyl)-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;5H-1-Benzazepin-5-one, 1-(4-aminobenzoyl)-1,2,3,4-tetrahydro-

Chemical Property of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 520.307°C at 760 mmHg
• Flash Point: 268.472°C
• PSA: 63.40000
• Density: 1.269g/cm³
• LogP: 3.53830
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 280.121177757
• Heavy Atom Count: 21
• Complexity: 402

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)N

Technology Process of 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

There total 10 articles about 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-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: 97.0%

1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one (137975-89-4) → 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro1H-1-benzazepin-5-one (137976-09-1)

Guidance literature:

With palladium 10% on activated carbon; ammonium formate; sodium sulfate; In ethyl acetate; for 2h; Reflux; Green chemistry;

Reference yield:

1,2,3,4-tetrahydro-5H-benzo[b] azepin-5-one (1127-74-8) → 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro1H-1-benzazepin-5-one (137976-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N / CH₂Cl₂ / 1 h / Ambient temperature

2: H₂ / 10percent Pd/C / ethanol / 5 h / 760 Torr / Ambient temperature

With hydrogen; triethylamine; palladium on activated charcoal; In ethanol; dichloromethane;

DOI:10.1021/jm960133o

Reference yield:

methanol (67-56-1) + 1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one (137975-89-4) → 1-(4-aminobenzoyl)-2,3,4,5-tetrahydro1H-1-benzazepin-5-one (137976-09-1)

Guidance literature:

aluminum nickel; In N-methyl-acetamide; dichloromethane;

upstream raw materials:

1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

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

4-nitro-benzoyl chloride

methanol

Downstream raw materials:

N-[4-(5-oxo-2,3,4,5-tetrahydro-1H-benzazepine-1-carbonyl)phenyl]biphenyl-2-carboxamide

2-ethoxy-N-[4-(5-oxo-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide

2-isopropyl-4'-(5-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepine-1-carbonyl)benzanilide

2-methoxy-N-[4-(5-oxo-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide