Einecs 257-122-4

Base Information

• Chemical Name: Einecs 257-122-4
• CAS No.: 51301-55-4
• Deprecated CAS: 138214-61-6,168967-87-1,80004-10-0,89055-16-3,90095-36-6,94665-58-4,168967-87-1,80004-10-0,89055-16-3,90095-36-6,94665-58-4
• Molecular Formula: C10H18N2O2
• Molecular Weight: 198.265
• European Community (EC) Number: 257-122-4
• DSSTox Substance ID: DTXSID6074625
• Mol file: 51301-55-4.mol

Synonyms:51301-55-4;EINECS 257-122-4;Formic acid, compound with 2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepine (1:1);formic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;Formic acid, compound with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1);C9H16N2.CH2O2;DTXSID6074625;formic acid,2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;C9-H16-N2.C-H2-O2

Chemical Property of Einecs 257-122-4

Chemical Property:

• Vapor Pressure: 0.00536mmHg at 25°C
• Boiling Point: 274.6°C at 760 mmHg
• Flash Point: 119.9°C
• PSA: 52.90000
• LogP: 1.37480
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 198.136827821
• Heavy Atom Count: 14
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=NCCCN2CC1.C(=O)O

Technology Process of Einecs 257-122-4

There total 4 articles about Einecs 257-122-4 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: 98.4%

carbon dioxide (124-38-9,18923-20-1) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → DBU formate (51301-55-4)

Guidance literature:

With fac-[Mn(1,2-bis(di-isopropylphosphino)ethane)(CO)₃(CH₂CH₂CH₃)]; hydrogen; lithium trifluoromethanesulfonate; at 80 ℃; for 24h; under 56255.6 Torr; Time; Pressure; Catalytic behavior; Schlenk technique; Autoclave;

DOI:10.1021/acs.organomet.0c00710

Reference yield: 98.0%

formic acid (64-18-6) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → DBU formate (51301-55-4)

Guidance literature:

In diethyl ether; for 1h; Glovebox;

DOI:10.1002/adsc.201500043

Reference yield:

methanol (67-56-1) + carbon dioxide (124-38-9,18923-20-1) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → Methyl formate (107-31-3) + DBU formate (51301-55-4)

Guidance literature:

With rhodium(III) chloride trihydrate; hydrogen; triphenylphosphine; at 60 ℃; for 16h; under 30003 Torr; Reagent/catalyst; Temperature; Autoclave; Inert atmosphere;

DOI:10.1039/c4ra08740b

upstream raw materials:

formic acid

1,8-diazabicyclo[5.4.0]undec-7-ene

carbon dioxide

methanol

Downstream raw materials:

carbon dioxide

1,8-diazabicyclo[5.4.0]undec-7-ene

1,1-Diphenylmethanol