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Cetirizine methyl ester

CAT: 0931-T73933-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73933-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83881-46-3
Target
Histamine Receptor, Others
Related Pathways
GPCR/G Protein, Immunology/Inflammation, Neuroscience, Others
Bioactivity
Cetirizine methyl ester, an impurity of Cetirizine, serves as a specific, orally active, and long-acting histamine H1-receptor antagonist. As a second-generation antihistamine and the carboxylated metabolite of hydroxyzine, Cetirizine effectively counters allergic reactions [1].
Smiles
COC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Molecular Formula
C22H27ClN2O3
Molecular Weight
402.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cetirizine methyl ester
CAS Number83881-46-3
PubChem CID608480
IUPAC Namemethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
Molecular FormulaC22H27ClN2O3
Molecular Weight402.9
XLogP4.3
Topological Polar Surface Area42
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity457
SMILES
COC(=O)COCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H27ClN2O3/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,22H,11-17H2,1H3
InChIKey
BYCHNMFDSQCCDD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cetirizine methyl ester
CAS: 83881-46-3
CID: 608480
Formula: C22H27ClN2O3
MW: 402.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.9
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass402.1710204
Monoisotopic Mass402.1710204
Topological Polar Surface Area42 Ų
Heavy Atom Count28
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-C201809-01Cetirizine Methyl Ester
AR-C07034-01Cetirizine Methyl Ester HCl
FC168712-01Cetirizine methyl ester dihydrochloride
005986Cetirizine Methyl Ester discontinued
444230-01Cetirizine Methyl Ester Dihydrochloride discontinued
TRC-C291142-250MGCetirizine Methyl Ester Dihydrochloride (>90%)
463946-01(R) -De (carboxymethoxy) Cetirizine Acetic Acid Methyl Ester
D215405(R)-De(carboxymethoxy) Cetirizine Acetic Acid Methyl Ester
TRC-C281145-25MGCetirizine (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl ester
444224-01Cetirizine (2,2-Dimethyl-1,3-dioxolan-4-yl) methyl ester

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