Desfluorocitalopram

Base Information

• Chemical Name: Desfluorocitalopram
• CAS No.: 1026009-77-7
• Molecular Formula: C₂₀H₂₂N₂O
• Molecular Weight: 306.407
• UNII: 56WEU97NVD
• ChEMBL ID: CHEMBL498563
• Mol file: 1026009-77-7.mol

Synonyms:Desfluorocitalopram;56WEU97NVD;1026009-77-7;UNII-56WEU97NVD;1-(3-(Dimethylamino)propyl)-1,3-dihydro-1-phenyl-5-isobenzofurancarbonitrile;1-(3-(Dimethylamino)propyl)-1-phenyl-1,3-dihydro-5-isobenzofurancarbonitrile;5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1,3-dihydro-1-phenyl-;1-(3-(dimethylamino)propyl)-1-phenyl-1,3-dihydroisobenzofuran-5-carbonitrile;CHEMBL498563;SCHEMBL2811554

Chemical Property of Desfluorocitalopram

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 306.173213330
• Heavy Atom Count: 23
• Complexity: 434

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=CC=C3

Technology Process of Desfluorocitalopram

There total 2 articles about Desfluorocitalopram 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:

sodium cyanide (773837-37-9) + {3-[5-bromo-1-phenyl-1,3-dihydro-isobenzofuran-1-yl]-propyl}-dimethyl-amine (1026263-04-6) → 1-(3-dimethylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile (1026009-77-7)

Guidance literature:

With nickel dibromide; In 1-methyl-pyrrolidin-2-one; at 200 ℃; for 0.5h; Microwave irradiation;

DOI:10.1021/jm701602g

Reference yield:

→ 1-(3-dimethylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile (1026009-77-7)

Guidance literature:

Reference yield:

1-(3-dimethylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile (1026009-77-7) → 1-(3-methylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile (1029696-33-0)

Guidance literature:

1-(3-dimethylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile; With carbonochloridic acid 1-chloro-ethyl ester; In 1,2-dichloro-ethane; at 180 ℃; for 0.5h; Microwave irradiation;

With ethanol; at 70 ℃; for 12h;

DOI:10.1021/jm701602g

upstream raw materials:

sodium cyanide

{3-[5-bromo-1-phenyl-1,3-dihydro-isobenzofuran-1-yl]-propyl}-dimethyl-amine

Downstream raw materials:

1-(3-methylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile

1-(3-dimethylamino-propyl)-1-phenyl-1,3-dihydro-isobenzofuran-5-carbonitrile oxalate

Refernces

• 1、 -. "NOVEL 1,3-DIHYDRO-5-ISOBENZOFURANCARBONITRILE DERIVATIVES AND PHARMACEUTICAL COMPOSITION THEREOF FOR THE TREATMENT OF PREMATURE EJACULATION". Page/Page column 22. . Retrieved 2009/06/27.