Decahydroquinazoline

Base Information

• Chemical Name: Decahydroquinazoline
• CAS No.: 61557-94-6
• Molecular Formula: C₈H₁₆N₂
• Molecular Weight: 140.228
• DSSTox Substance ID: DTXSID30591552
• Nikkaji Number: J18.424A
• Mol file: 61557-94-6.mol

Synonyms:Decahydroquinazoline;perhydroquinazoline;61557-94-6;SCHEMBL213289;DTXSID30591552;AKOS006355895

Chemical Property of Decahydroquinazoline

Chemical Property:

• Boiling Point: 197.6±8.0 °C(Predicted)
• PKA: 10.25±0.20(Predicted)
• PSA: 24.06000
• Density: 0.931±0.06 g/cm3(Predicted)
• LogP: 1.35310
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.131348519
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2C(C1)CNCN2

Technology Process of Decahydroquinazoline

There total 8 articles about Decahydroquinazoline 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: 22.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + cis-2-amino-1-aminomethylcyclohexane (24716-89-0,24716-96-9,24717-04-2,26685-87-0,26853-49-6,26853-51-0,40015-92-7,75197-09-0,75197-10-3) → cis-decahydroquinazoline (24716-87-8,24717-09-7,26685-89-2,26693-40-3,26693-41-4,45761-20-4,61557-94-6)

Guidance literature:

In water;

DOI:10.1016/S0040-4020(01)85926-3

Reference yield:

6-carbamoylcyclohex-3-enecarboxylic acid (1469-49-4,2028-12-8) → cis-decahydroquinazoline (24716-87-8,24717-09-7,26685-89-2,26693-40-3,26693-41-4,45761-20-4,61557-94-6)

Guidance literature:

Multi-step reaction with 5 steps

1: 91 percent / H₂ / 10percent Pt/C / ethanol / 760 Torr / Ambient temperature

2: 1.) bromine, NaOH; 2.) HCl / 1.) water, 75 deg C, 2 min; 2.) reflux, 3 h

3: 66 percent

4: 38 percent / lithium aluminium hydride / diethyl ether

5: 22 percent / H₂O

With hydrogenchloride; sodium hydroxide; lithium aluminium tetrahydride; hydrogen; bromine; platinum on activated charcoal; In diethyl ether; ethanol; water;

DOI:10.1016/S0040-4020(01)85926-3

Reference yield:

ethyl cis-2-amino-1-cyclohexanecarboxylate (1436-60-8,1436-61-9,24716-94-7,26849-62-7,64162-07-8,75197-07-8,115014-75-0) → cis-decahydroquinazoline (24716-87-8,24717-09-7,26685-89-2,26693-40-3,26693-41-4,45761-20-4,61557-94-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 66 percent

2: 38 percent / lithium aluminium hydride / diethyl ether

3: 22 percent / H₂O

With lithium aluminium tetrahydride; In diethyl ether; water;

DOI:10.1016/S0040-4020(01)85926-3

upstream raw materials:

formaldehyd

cis-2-amino-1-aminomethylcyclohexane

hydrogenchloride

N-(2-nitrobenzyl)formamide

Refernces