1-Benzyl-1,4-diazepan-5-one

Base Information

• Chemical Name: 1-Benzyl-1,4-diazepan-5-one
• CAS No.: 55186-89-5
• Molecular Formula: C12H16 N2 O
• Molecular Weight: 204.272
• Hs Code.: 2933990090
• European Community (EC) Number: 674-425-0
• NSC Number: 45105
• DSSTox Substance ID: DTXSID90286376
• Wikidata: Q72441046
• Mol file: 55186-89-5.mol

Synonyms:1-benzyl-1,4-diazepan-5-one;55186-89-5;1-benzyl-[1,4]diazepan-5-one;MFCD00225259;NSC45105;Peakdale1_000767;Oprea1_478075;SCHEMBL2904306;HMS520C19;DTXSID90286376;DKNOPZCYIDBMNY-UHFFFAOYSA-N;5-Benzyl-2,5-diaza-cycloheptanone;NSC-45105;AKOS001031295;CS-W005996;FS-1760;SB12507;1-Benzylhexahydro-1H-1,4-diazepin-5-one;AM20060944;FT-0601721;1-Benzylhexahydro-(5H)-1,4-diazepine-5-one;EN300-24044;SR-01000392432;J-504245;SR-01000392432-1

Chemical Property of 1-Benzyl-1,4-diazepan-5-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 115-117°
• Boiling Point: 379.817°C at 760 mmHg
• PKA: 16.00±0.20(Predicted)
• Flash Point: 183.507°C
• PSA: 32.34000
• Density: 1.098g/cm³
• LogP: 1.27520
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.126263138
• Heavy Atom Count: 15
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

1-Benzyl-1,4-diazepan-5-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCNC1=O)CC2=CC=CC=C2
• Uses: 1-Benzyl-1,4-diazepan-5-one is a diazepane intermediate that can be used as an inhibitor of human nitric oxide synthesis.

Technology Process of 1-Benzyl-1,4-diazepan-5-one

There total 3 articles about 1-Benzyl-1,4-diazepan-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: 85.0%

N-benzyl-4-(N-hydroxyimino)piperidine (949-69-9) → 1-benzyl-1,4-diazepan-5-one (55186-89-5)

Guidance literature:

With 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine; In water; acetonitrile; at 20 ℃; for 16h;

DOI:10.1021/jo990211q

Reference yield: 47.0%

1-phenylmethyl-4-piperidone (3612-20-2) → 1-benzyl-1,4-diazepan-5-one (55186-89-5)

Guidance literature:

1-phenylmethyl-4-piperidone; With sodium azide; sulfuric acid; acetic acid; at 0 - 5 ℃; for 27h;

With sodium hydroxide; In water;

Reference yield:

→ 1-benzyl-1,4-diazepan-5-one (55186-89-5)

Guidance literature:

/BRN= 156226/;

DOI:10.1021/jo01377a001

upstream raw materials:

1-phenylmethyl-4-piperidone

N-benzyl-4-(N-hydroxyimino)piperidine

Downstream raw materials:

[1,4]diazepan-5-one

1-Benzyl-4-(4-bromo-phenyl)-[1,4]diazepan-5-one

C₃₀H₃₇N₇O₇S₃

ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate

Refernces

• 1、 -. "NOVEL TRIAZINE COMPOUNDS". . . Retrieved 2012/08/08.
• 2、 Isobe, Toshio,Ishikawa, Tsutomu. "2-chloro-1,3-dimethylimidazolinium chloride. 3. Utility for chlorination, oxidation, reduction, and rearrangement reactions". . p. 5832 - 5835. Retrieved 2007/10/03.