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Escitalopram Oxalate

CAT: 0957-S4064-01Size: 50 mgDry Ice: YesHazardous: No
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CAT#:0957-S4064-01Size:50 mg
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Description
Escitalopram Oxalate is a selective serotonin (5-HT) reuptake inhibitor (SSRI) with Ki of 0.89 nM.
CAS Number
219861-08-2
Target
5-HT Receptor
Activity
Neuronal Signaling
Molecular Formula
C20H21FN2O.C2H2O4
Storage Conditions
2 years -80 in solvent

Chemical Information

Escitalopram Oxalate

Escitalopram Oxalate is the oxalate salt of escitalopram, a pure S-enantiomer of the racemic bicyclic phthalane derivative citalopram, with antidepressant activity. As a selective serotonin reuptake inhibitor (SSRI), escitalopram blocks the reuptake of serotonin by neurons in the central nervous system (CNS), thereby potentiating CNS serotonergic activity.

CAS Number219861-08-2
PubChem CID146571
IUPAC Name(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
Molecular FormulaC22H23FN2O5
Molecular Weight414.4
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity537
SMILES
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
InChI
InChI=1S/C20H21FN2O.C2H2O4/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;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
InChIKey
KTGRHKOEFSJQNS-BDQAORGHSA-N
Chemical Structure
2D Structure
2D structure of Escitalopram Oxalate
CAS: 219861-08-2
CID: 146571
Formula: C22H23FN2O5
MW: 414.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight414.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass414.15910000
Monoisotopic Mass414.15910000
Topological Polar Surface Area111 Ų
Heavy Atom Count30
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes