Domesticine

Base Information

• Chemical Name: Domesticine
• CAS No.: 476-71-1
• Molecular Formula: C19H19NO4
• Molecular Weight: 325.3585
• UNII: 96P7649HX8
• DSSTox Substance ID: DTXSID50197217
• Nikkaji Number: J12.440K
• Wikipedia: Domesticine
• Wikidata: Q15634032
• Metabolomics Workbench ID: 124905
• ChEMBL ID: CHEMBL1808240
• Mol file: 476-71-1.mol

Synonyms:domesticine;nordomesticine

Chemical Property of Domesticine

Chemical Property:

• Vapor Pressure: 4.54E-11mmHg at 25°C
• Boiling Point: 511.1°C at 760 mmHg
• Flash Point: 262.9°C
• Density: 1.342g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 325.13140809
• Heavy Atom Count: 24
• Complexity: 488

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)O)OC
• Isomeric SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC

Technology Process of Domesticine

There total 2 articles about Domesticine 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:

C21H21NO6 → Domesticin (476-71-1,40766-67-4)

Guidance literature:

Multi-step reaction with 2 steps

1: lithium aluminium tetrahydride / tetrahydrofuran

2: sodium tris(acetoxy)borohydride / dichloromethane

With lithium aluminium tetrahydride; sodium tris(acetoxy)borohydride; In tetrahydrofuran; dichloromethane;

DOI:10.1016/j.bmcl.2011.06.005

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + (S)-(+)-nordomesticine (14787-35-0) → Domesticin (476-71-1,40766-67-4)

Guidance literature:

With sodium tris(acetoxy)borohydride; In dichloromethane;

DOI:10.1016/j.bmcl.2011.06.005

Reference yield:

Domesticin (476-71-1,40766-67-4) + methyl iodide (74-88-4) → (+)-N-methyldomesticinium iodide (96400-62-3)

Guidance literature:

In methanol; diethyl ether;

upstream raw materials:

formaldehyd

(S)-(+)-nordomesticine

Downstream raw materials:

(+)-N-methyldomesticinium iodide