5-Methyl-[1,4]diazepane

Base Information

• Chemical Name: 5-Methyl-[1,4]diazepane
• CAS No.: 22777-05-5
• Molecular Formula: C6H14N2
• Molecular Weight: 114.191
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30594982
• Mol file: 22777-05-5.mol

Synonyms:5-Methyl-[1,4]diazepane;22777-05-5;5-methyl-1,4-diazepane;MFCD09607985;1H-1,4-DIAZEPINE, HEXAHYDRO-5-METHYL-;HEXAHYDRO-5-METHYL-1H-1,4-DIAZEPINE;SCHEMBL2459842;DTXSID30594982;PCSCFJLGJHWKJL-UHFFFAOYSA-N;5-Methyl-[1 pound not4]diazepane;AMY38552;AKOS006283531;CS-W022406;GS-3849;PB17623;SB19883;SY033449;EN300-75222;A25868;5-Methyl-1,4-diazepane;J-509895;J-517718

Chemical Property of 5-Methyl-[1,4]diazepane

Chemical Property:

• Vapor Pressure: 1.2mmHg at 25°C
• Refractive Index: 1.419
• Boiling Point: 174.5 °C at 760 mmHg
• PKA: 10.78±0.40(Predicted)
• Flash Point: 61.5 °C
• PSA: 24.06000
• Density: 0.838g/cm³
• LogP: 0.61540
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.115698455
• Heavy Atom Count: 8
• Complexity: 63.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Methyl-1,4-diazepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCNCCN1

Technology Process of 5-Methyl-[1,4]diazepane

There total 3 articles about 5-Methyl-[1,4]diazepane 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: 74.0%

→ hexahydro-5-methyl-1H-1,4-diazepine (22777-05-5)

Guidance literature:

Reference yield:

1,3-dibromobutane (107-80-2,79390-67-3) + N,N'-Dibenzylethylenediamine (140-28-3,87170-83-0) → hexahydro-5-methyl-1H-1,4-diazepine (22777-05-5)

Guidance literature:

With sodium chloride; triethylamine; palladium-carbon; In ethanol; benzene;

Reference yield:

→ 4-(2-(5-Methyl-1,4-diazacycloheptan-1-yl)pyridin-5-yl)-N-(3,4,5-trimethoxyphenyl)-2-pyrimidineamine (207284-03-5) + hexahydro-5-methyl-1H-1,4-diazepine (22777-05-5)

Guidance literature:

upstream raw materials:

1,3-dibromobutane

N,N'-Dibenzylethylenediamine

Downstream raw materials:

tert-butyl 5-methyl-1,4-diazepane-1-carboxylate

C₁₉H₂₅N₅O₃S

benzyl 5-methyl-1,4-diazepane-1-carboxylate

Refernces

• 1、 -. "ISOQUINOLINESULFONAMIDE DERIVATIVES AND DRUGS CONTAINING THE SAME AS THE ACTIVE INGREDIENT". . . Retrieved 2008/06/13.