1-Cbz-[1,4]diazepan-5-one

Base Information

• Chemical Name: 1-Cbz-[1,4]diazepan-5-one
• CAS No.: 18158-16-2
• Molecular Formula: C13H16 N2 O3
• Molecular Weight: 248.282
• Hs Code.: 2933990090
• European Community (EC) Number: 672-337-7
• DSSTox Substance ID: DTXSID30375076
• Wikidata: Q72516141
• Mol file: 18158-16-2.mol

Synonyms:1-cbz-[1,4]diazepan-5-one;18158-16-2;benzyl 5-oxo-1,4-diazepane-1-carboxylate;5-Oxo-[1,4]diazepane-1-carboxylic acid benzyl ester;5-Oxo-[1,4]diazepane-1-carboxylic acid benzylester;SCHEMBL1570844;DTXSID30375076;FWIFVWFHEUKZII-UHFFFAOYSA-N;MFCD03426387;AKOS009110988;1-Cbz-[1 pound not4]diazepan-5-one;SB11682;AS-37378;CS-0038568;FT-0630152;A13368;EN300-1194533;5-Oxo-[1,4]diazepane-1-carboxylicacidbenzylester;1-CBZ-[1,4]DIAZEPAN-5-ONE

Chemical Property of 1-Cbz-[1,4]diazepan-5-one

Chemical Property:

• Vapor Pressure: 5.84E-09mmHg at 25°C
• Melting Point: 110-112 °C
• Boiling Point: 468.7°Cat760mmHg
• PKA: 16.05±0.20(Predicted)
• Flash Point: 237.3°C
• PSA: 58.64000
• Density: 1.204g/cm³
• LogP: 1.41180
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 248.11609238
• Heavy Atom Count: 18
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

5-Oxo-[1,4]diazepane-1-carboxylicAcidBenzylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCNC1=O)C(=O)OCC2=CC=CC=C2

Technology Process of 1-Cbz-[1,4]diazepan-5-one

There total 6 articles about 1-Cbz-[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: 75.0%

benzyl 4-(hydroxyimino)piperidine-1-carboxylate (1208098-44-5) → benzyl 5-oxo-1,4-diazepane-1-carboxylate (18158-16-2)

Guidance literature:

With sodium hydroxide; In acetone; at 0 - 65 ℃; for 3h;

DOI:10.1021/acs.oprd.1c00211

Reference yield:

[1,4]diazepan-5-one (34376-54-0) + benzyl chloroformate (501-53-1,94274-21-2) → benzyl 5-oxo-1,4-diazepane-1-carboxylate (18158-16-2)

Guidance literature:

With triethylamine; at 0 - 20 ℃; for 3h;

Reference yield:

4-piperidone hydrochloride (41979-39-9) → benzyl 5-oxo-1,4-diazepane-1-carboxylate (18158-16-2)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / dichloromethane; water / 2 h / 20 °C

2: hydroxylamine hydrochloride; potassium carbonate / ethanol / 3 h / 20 °C

3: sodium hydroxide / acetone / 3 h / 0 - 65 °C

With hydroxylamine hydrochloride; potassium carbonate; sodium hydroxide; In ethanol; dichloromethane; water; acetone;

DOI:10.1021/acs.oprd.1c00211

upstream raw materials:

[1,4]diazepan-5-one

benzyl chloroformate

4-piperidone hydrochloride

N-(Benzyloxycarbonyloxy)succinimide

Downstream raw materials:

C₁₃H₁₇N₃O₂

benzyl 4-[3-(4-cyanophenoxy)propyl]-5-oxo-1,4-diazepane-1-carboxylate

C₁₆H₂₁N₃O₄

C₁₈H₂₆N₂O₅

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