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Escitalopram Oxalate

CAT: 0607-B2238-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B2238-50Size:50 mg
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Description
Selective 5-HT reuptake inhibitor
CAS Number
219861-08-2
Product Name Alternative
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
Field of Research
Neuroscience SSRIs
Purity
0.9939
Form
A solid
Solubility
≥10.6 mg/mL in H2O; ≥2.31 mg/mL in EtOH with ultrasonic; ≥41.45 mg/mL in DMSO
Smiles
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
Molecular Formula
C22H23FN2O5
Molecular Weight
414.43
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

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...
View on PubChemRaw 3D data
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

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