(S)-Didemethylamino Citalopram Carboxylic Acid

Base Information

Chemical Name:(S)-Didemethylamino Citalopram Carboxylic Acid
CAS No.:766508-94-5
Molecular Formula:C18H14FNO3
Molecular Weight:311.3070632
Hs Code.:
DSSTox Substance ID:DTXSID20462080
Wikidata:Q82286559
Mol file:766508-94-5.mol

Synonyms:(S)-Didemethylamino Citalopram Carboxylic Acid;766508-94-5;3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid;Escitalopram propionic acid;DTXSID20462080

Suppliers and Price of (S)-Didemethylamino Citalopram Carboxylic Acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
(S)-DidemethylaminoCitalopramCarboxylicAcid
50mg
$ 1320.00

TRC
(S)-DidemethylaminoCitalopramCarboxylicAcid
5mg
$ 165.00

Total 2 raw suppliers

Chemical Property of (S)-Didemethylamino Citalopram Carboxylic Acid

Chemical Property:

PSA：70.32000
LogP:3.33598
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:311.09577147
Heavy Atom Count:23
Complexity:494

Purity/Quality:

97% ^*data from raw suppliers

(S)-DidemethylaminoCitalopramCarboxylicAcid ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1C2=C(C=CC(=C2)C#N)C(O1)(CCC(=O)O)C3=CC=C(C=C3)F
Isomeric SMILES:C1C2=C(C=CC(=C2)C#N)[C@](O1)(CCC(=O)O)C3=CC=C(C=C3)F
Uses A metabolite of Citalopram A metabolite of Citalopram (C505000).

Technology Process of (S)-Didemethylamino Citalopram Carboxylic Acid

There total 6 articles about (S)-Didemethylamino Citalopram Carboxylic Acid 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: 36.0%

: 526204-44-4
(S)-1-(4-Fluoro-phenyl)-1-(3-oxo-propyl)-1,3-dihydro-isobenzofuran-5-carbonitrile

: 766508-94-5
(S)-Citalopram propionic acid

Guidance literature:: With sodium hydroxide; silver nitrate; In ethanol; at 0 ℃; for 0.5h;
DOI:10.1002/jlcr.820

Reference yield:

: 128196-01-0
escitalopram

: 766508-94-5
(S)-Citalopram propionic acid

Guidance literature:: Multi-step reaction with 4 steps

1.1: 2,2,2-trichloroethyl chloroformate / toluene / 2 h / Heating

1.2: 11 percent / aq. KH₂PO₄; Zn / tetrahydrofuran / 2 h / Heating

2.1: sodium iodide / acetone / Heating

3.1: dimethyl sulfoxide; sodium hydrogen carbonate / 0.33 h / 120 °C

4.1: 36 percent / aq. silver nitrate; aq. sodium hydroxide / ethanol / 0.5 h / 0 °C

With sodium hydroxide; sodium hydrogencarbonate; silver nitrate; dimethyl sulfoxide; sodium iodide; 2,2,2-Trichloroethyl chloroformate; In ethanol; acetone; toluene; 2.1: Finkelstein reaction;
DOI:10.1002/jlcr.820

Reference yield:

: 817203-55-7
(S)-1-(3-chloropropyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile

: 766508-94-5
(S)-Citalopram propionic acid

Guidance literature:: Multi-step reaction with 3 steps

1: sodium iodide / acetone / Heating

2: dimethyl sulfoxide; sodium hydrogen carbonate / 0.33 h / 120 °C

3: 36 percent / aq. silver nitrate; aq. sodium hydroxide / ethanol / 0.5 h / 0 °C

With sodium hydroxide; sodium hydrogencarbonate; silver nitrate; dimethyl sulfoxide; sodium iodide; In ethanol; acetone; 1: Finkelstein reaction;
DOI:10.1002/jlcr.820