7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one

Base Information

• Chemical Name: 7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one
• CAS No.: 22246-81-7
• Molecular Formula: C10H11 N O2
• Molecular Weight: 177.2
• Hs Code.: 2933990090
• European Community (EC) Number: 870-509-8
• DSSTox Substance ID: DTXSID30443961
• Nikkaji Number: J3.084.743A
• Wikidata: Q82261960
• Mol file: 22246-81-7.mol

Synonyms:22246-81-7;7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one;7-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one;7-Hydroxy-2,3,4,5-tetrahydro-benzo[c]azepin-1-one;7-HYDROXY-2,3,4,5-TETRAHYDRO-2-BENZAZEPIN-1-ONE;7-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepin-1-one;SCHEMBL5258588;DTXSID30443961;HUOLEFRDUFKJJX-UHFFFAOYSA-N;MFCD07776727;AKOS006286370;CS-0308518;EN300-123108;2,3,4,5-tetrahydro-7-hydroxy-1h-2-benzazepin-1-one;7-Hydroxy-2,3,4,5-tetrahydro-1H-2-benzoazepine-1-one;Z1198174116;7-Hydroxy-2,3,4,5-tetrahydro-benzo[c]azepin-1-one, AldrichCPR

Chemical Property of 7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 244.1-245.0 °C
• Refractive Index: 1.582
• Boiling Point: 496°Cat760mmHg
• PKA: 9.28±0.20(Predicted)
• Flash Point: 253.7°C
• PSA: 49.33000
• Density: 1.222g/cm³
• LogP: 1.39700
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

7-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C=CC(=C2)O)C(=O)NC1

Technology Process of 7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one

There total 4 articles about 7-hydroxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-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: 90.9%

7-methoxy-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one (3648-86-0) → 7-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepin-1-one (22246-81-7)

Guidance literature:

With boron tribromide; In dichloromethane; at 0 - 20 ℃; for 18h;

DOI:10.1002/cmdc.202100583

Reference yield:

6-Hydroxy-1-tetralone (3470-50-6) → 7-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepin-1-one (22246-81-7)

Guidance literature:

With sodium chloride; sodium hydrogencarbonate; potassium carbonate; In methanesulfonic acid;

Reference yield:

6-methoxy-3,4-dihydro-1(2H)-naphthalenone (1078-19-9) → 7-hydroxy-1,3,4,5-tetrahydro-2H-2-benzazepin-1-one (22246-81-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; sodium azide / acetic acid / 4 h / 0 - 5 °C / Reflux

2: boron tribromide / dichloromethane / 18 h / 0 - 20 °C

With sodium azide; sulfuric acid; boron tribromide; In dichloromethane; acetic acid; 1: |Schmidt Reaction;

DOI:10.1002/cmdc.202100583

upstream raw materials:

7-methoxy-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one

6-Hydroxy-1-tetralone

6-methoxy-3,4-dihydro-1(2H)-naphthalenone

Downstream raw materials:

C₂₂H₂₅NO₄

C₂₂H₂₅N₃O₆

7-benzyloxy-1,3,4,5-tetrahydro-2H-2-benzazepin-1-one

{7-[4-(tert-butoxycarbonylamino-imino-methyl)-benzyloxy]-1-oxo-1,3,4,5-tetrahydro-benzo[c]azepin-2-yl}-acetic acid tert-butyl ester

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