3-Methyl-1,4-diazepan-2-one

Base Information

• Chemical Name: 3-Methyl-1,4-diazepan-2-one
• CAS No.: 217973-05-2
• Molecular Formula: C₆H₁₂N₂O
• Molecular Weight: 128.174
• European Community (EC) Number: 817-695-9
• ChEMBL ID: CHEMBL4575834
• Mol file: 217973-05-2.mol

Synonyms:3-Methyl-1,4-diazepan-2-one;217973-05-2;3-Methyl-[1,4]diazepan-2-one;MFCD19218818;MFCD19226104;SCHEMBL7810948;CHEMBL4575834;AKOS006379252;SB47086;SB47241;SY267163;SY271664;DB-357121;CS-0236782;Hexahydro-3-methyl-2H-1,4-diazepin-2-one;EN300-172782;Y14885;A900420;Z1203829873

Chemical Property of 3-Methyl-1,4-diazepan-2-one

Chemical Property:

• Boiling Point: 299.6±33.0 °C(Predicted)
• PKA: 15.91±0.40(Predicted)
• PSA: 41.13000
• Density: 0.965
• LogP: 0.14200
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.094963011
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-1,4-diazepan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(=O)NCCCN1

Technology Process of 3-Methyl-1,4-diazepan-2-one

There total 4 articles about 3-Methyl-1,4-diazepan-2-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:

(R)-methyl 2-[(tert-butoxycarbonyl)(3-aminopropyl)amino]propanoate (685858-97-3) → (R)-3-methyl-1,4-diazepan-2-one (790207-81-7,128427-25-8,217973-05-2)

Guidance literature:

With trimethylaluminum; In dichloromethane; toluene; at 0 ℃; for 96h;

Reference yield:

Ethyl 2-(3-aminopropylamino)propionate → 3-Methyl-hexahydro-1H-1,4-diazepin-2-one (128427-25-8,217973-05-2)

Guidance literature:

With triethylamine; In hexane; ethyl acetate; toluene;

Reference yield:

tert-butyl (2R)-hexahydro-2-methyl-3-oxo-1H-1,4-diazepine-1-carboxylate (685858-98-4) → (R)-3-methyl-1,4-diazepan-2-one (790207-81-7,128427-25-8,217973-05-2)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane;

DOI:10.1016/j.bmcl.2007.01.039

upstream raw materials:

tert-butyl (2R)-hexahydro-2-methyl-3-oxo-1H-1,4-diazepine-1-carboxylate

(R)-methyl 2-[(tert-butoxycarbonyl)(2-cyanoethyl)amino]propanoate

(R)-methyl 2-[(tert-butoxycarbonyl)(3-aminopropyl)amino]propanoate

Downstream raw materials:

2-Methyl-hexahydro-1H-1,4-diazepine