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Citalopram Hydrochloride

CAT: 0572-TRC-C504820-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C504820-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85118-27-0
Synonyms
Citalopram hydrochloride; (1RS)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrochloride
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cl.CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
Molecular Formula
C20 H21 F N2 O . Cl H
Molecular Weight
360.85
InChI
InChI=1S/C20H21FN2O.ClH/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;1H
Additionnal Information
IUPAC name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Citalopram hydrochloride
CAS Number85118-27-0
PubChem CID3020376
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
Molecular FormulaC20H22ClFN2O
Molecular Weight360.9
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity466
SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Cl
InChI
InChI=1S/C20H21FN2O.ClH/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;1H
InChIKey
FXSXPIKCGLXHAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Citalopram hydrochloride
CAS: 85118-27-0
CID: 3020376
Formula: C20H22ClFN2O
MW: 360.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass360.1404692
Monoisotopic Mass360.1404692
Topological Polar Surface Area36.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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