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Chlorocitalopram, Hydrobromide

CAT: 0572-TRC-C365090-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C365090-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64169-58-0
Hazard Statement
Harmful if swallowed
Smiles
Br.CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(Cl)cc3
Molecular Formula
C20 H21 Cl N2 O . Br H
Molecular Weight
421.76
InChI
InChI=1S/C20H21ClN2O.BrH/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-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile;hydrobromide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Chlorocitalopram, Hydrobromide
CAS Number64169-58-0
PubChem CID12371059
IUPAC Name1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile;hydrobromide
Molecular FormulaC20H22BrClN2O
Molecular Weight421.8
Topological Polar Surface Area36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
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)Cl.Br
InChI
InChI=1S/C20H21ClN2O.BrH/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
UPXZASLAWCVOQT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlorocitalopram, Hydrobromide
CAS: 64169-58-0
CID: 12371059
Formula: C20H22BrClN2O
MW: 421.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass420.06040
Monoisotopic Mass420.06040
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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