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(S)-Citalopram

CAT: 0572-TRC-C505005-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C505005-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128196-01-0
Synonyms
5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (S)-; (+)-(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile; (+)-(S)-Citalopram; (+)-Citalopram; (S)-Citalopram; Escitalopram; S-(+)-Citalopram; Seroplex;5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
Molecular Formula
C20 H21 F N2 O
Molecular Weight
324.39
InChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Additionnal Information
IUPAC name: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Escitalopram

Escitalopram is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.

CAS Number128196-01-0
PubChem CID146570
IUPAC Name(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Molecular FormulaC20H21FN2O
Molecular Weight324.4
XLogP3.2
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity466
SMILES
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey
WSEQXVZVJXJVFP-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Escitalopram
CAS: 128196-01-0
CID: 146570
Formula: C20H21FN2O
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass324.16379146
Monoisotopic Mass324.16379146
Topological Polar Surface Area36.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
465588-01S-Citalopram
AR-C05369-01(S) -Citalopram
sc-208365A(S) -Citalopram Oxalate
268609-01S-Citalopram oxalate
CS-O-15215(S) -Didesmethyl Citalopram
CS-T-96158(S) -Didemethyl Citalopram Hydrochloride
CS-T-45183S- (+) -N-Trifluoroacetodesmethyl Citalopram
CS-T-51159(S) -Citalopram N-Oxide
CS-O-11895S-Citalopram-D4-Oxalate
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