3-Hydroxy Citalopram

Base Information Edit

Chemical Name:3-Hydroxy Citalopram
CAS No.:411221-53-9
Molecular Formula:C₂₀H₂₁FN₂O₂
Molecular Weight:340.397
Hs Code.:
European Community (EC) Number:810-751-3
UNII:N6MF4568AR
DSSTox Substance ID:DTXSID301116847
Wikidata:Q27284623
Mol file:411221-53-9.mol

Synonyms:3-Hydroxy Citalopram;411221-53-9;N6MF4568AR;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile;1-(3-Dimethylaminopropyl)-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydroisobenzofuran-5-carbonitrile;Citalopram EP Impurity B;1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydroisobenzofuran-5-carbonitrile;5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-;UNII-N6MF4568AR;Citalopram hydrobromide impurity B [EP];Citalopram hydrochloride impurity B [EP];starbld0029260;Citalopram hydrobromide specified impurity B [EP];Citalopram hydrochloride specified impurity B [EP];DTXSID301116847;1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-5-isobenzofurancarbonitrile;FT-0669474;Q27284623;CITALOPRAM HYDROBROMIDE IMPURITY B [EP IMPURITY];CITALOPRAM HYDROCHLORIDE IMPURITY B [EP IMPURITY];1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-3-oxidanyl-3h-2-benzofuran-5-carbonitrile

Suppliers and Price of 3-Hydroxy Citalopram

Supply Marketing:Edit

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

Usbiological
3-Hydroxy Citalopram
1mg
$ 460.00

Total 6 raw suppliers

Chemical Property of 3-Hydroxy Citalopram Edit

Chemical Property:

Boiling Point:472.7±45.0 °C(Predicted)
PKA:11.90±0.40(Predicted)
PSA：56.49000
Density:1.25±0.1 g/cm3(Predicted)
LogP:3.30388
Storage Temp.:Refrigerator
Solubility.:Chloroform (Slightly), Methanol (Slightly)
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:340.15870608
Heavy Atom Count:25
Complexity:497

Purity/Quality:

99.90% ^*data from raw suppliers

3-Hydroxy Citalopram ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(O1)O)C3=CC=C(C=C3)F
Uses Citalopram (C505000) impurity. 3-Hydroxy Citalopram (Citalopram EP Impurity B) is a Citalopram (C505000) impurity.

Technology Process of 3-Hydroxy Citalopram

There total 7 articles about 3-Hydroxy Citalopram 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: 30.0%

: 372941-54-3
3-oxocitalopram

: 411221-53-9
3-hydroxycitalopram

Guidance literature:: With diisobutylaluminium hydride; In tetrahydrofuran; at -75 - -65 ℃; for 0.333333h; Inert atmosphere;

Reference yield:

: BF₄^(1-)*H⁽¹⁺⁾*C₂₀H₂₁FN₂O

: 411221-53-9
3-hydroxycitalopram

Guidance literature:: BF₄^(1-)*H⁽¹⁺⁾*C₂₀H₂₁FN₂O; With (R,R)-Mn(CF₃-PDP)(MeCN)2(SbF₆)2; dihydrogen peroxide; chloroacetic acid; In water; acetonitrile; at 0 ℃; for 3h;

With sodium hydroxide; In water; acetonitrile; chemoselective reaction;
DOI:10.1038/s41557-018-0175-8