1,3-Diazepin-2-one, hexahydro-

Base Information

• Chemical Name: 1,3-Diazepin-2-one, hexahydro-
• CAS No.: 19055-93-7
• Molecular Formula: C5H10 N2 O
• Molecular Weight: 114.147
• Hs Code.: 2933790090
• NSC Number: 175147
• UNII: NV90XQ1ZLZ
• DSSTox Substance ID: DTXSID50172529
• Nikkaji Number: J40.865D
• Wikidata: Q83042641
• Metabolomics Workbench ID: 197886
• ChEMBL ID: CHEMBL12376
• Mol file: 19055-93-7.mol

Synonyms:19055-93-7;1,3-diazepan-2-one;N,N'-Tetramethyleneurea;1,3-DIAZEPIN-2-ONE, HEXAHYDRO-;Hexahydro-1,3-diazepin-2-one;tetramethyleneurea;NNTETRAMETHYLENEUREA;NV90XQ1ZLZ;2H-1,3-Diazepin-2-one, hexahydro-;NSC 175147;BRN 0108827;NSC-175147;4-24-00-00040 (Beilstein Handbook Reference);hexahydro-2h-1,3-diazepin-2-one;NSC175147;2H-1, hexahydro-;1,3-Tetramethyleneurea;WLN: T7MVMTJ;UNII-NV90XQ1ZLZ;1,4-BUTYLENEUREA;1,3-diazacycloheptane-2-one;CHEMBL12376;SCHEMBL279773;DTXSID50172529;1,4-BUTANEDIAMINE CYCLIC UREA;AKOS006352884;LS-60237;2H-1,3-Diazepin-2-one, hexahydro- (8CI);EN300-7021884

Chemical Property of 1,3-Diazepin-2-one, hexahydro-

Chemical Property:

• Vapor Pressure: 0.000122mmHg at 25°C
• Boiling Point: 335.1°Cat760mmHg
• Flash Point: 174.3°C
• PSA: 41.13000
• Density: 1.012g/cm³
• LogP: 0.73700
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 114.079312947
• Heavy Atom Count: 8
• Complexity: 82.4

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCNC(=O)NC1

Technology Process of 1,3-Diazepin-2-one, hexahydro-

There total 19 articles about 1,3-Diazepin-2-one, hexahydro- 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: 60.0%

1,3-diazacycloheptane-2-thione (5700-04-9) → 1,3-diazepan-2-one (19055-93-7)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; at 70 ℃; for 0.5h;

DOI:10.1021/jm00141a015

Reference yield: 38.0%

carbon monoxide (201230-82-2) + 1,4-diaminobutane (110-60-1) → 1,3-diazepan-2-one (19055-93-7)

Guidance literature:

With iodine; potassium carbonate; tungsten hexacarbonyl; In dichloromethane; at 20 ℃; for 24h; under 60804.1 Torr;

DOI:10.1021/jo0109319

Reference yield: 19.0%

carbon dioxide (124-38-9,18923-20-1) + 1,4-diaminobutane (110-60-1) → 1,3-diazepan-2-one (19055-93-7)

Guidance literature:

With cerium(IV) oxide; In ethanol; at 160 ℃; for 8h;

DOI:10.1002/cctc.201200329

upstream raw materials:

piperidin-2-one oxime

1,3-diazacycloheptane-2-thione

1,4-diisocyanatobutane

pyrrolidine-1-carbonitrile

Downstream raw materials:

N₁,N₂-bis(phenylacetyl)-1,4-butanediamide

1,3-diazacycloheptane-2-thione

2-oxo-[1,3]diazepane-1-carboxylic acid phenyl ester

C₃₄H₃₈N₂O₈Si

Refernces

• 1、 Primo, Ana,Aguado, Eric,Garcia, Hermenegildo. "CO2-Fixation on Aliphatic α,ω-Diamines to Form Cyclic Ureas, Catalyzed by Ceria Nanoparticles that were Obtained by Templating with Alginate". . p. 1020 - 1023. Retrieved 2013/05/08.
• 2、 Perrin,Young. "Is there stereoelectronic control in hydrolysis of cyclic guanidinium ions?". . p. 4446 - 4450. Retrieved 2007/10/03.