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Cetirizine methyl ester

CAT: 0804-HY-12966-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12966-01Size:5 mg
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Description
Cetirizine methyl ester is an impurity of Cetirizine. Cetirizine, a second-generation antihistamine and the carboxylated metabolite of hydroxyzine, is a specific, orally active and long-acting histamine H1-receptor antagonist[1].
CAS Number
83881-46-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Histamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cetirizine-methyl-ester.html
Purity
96.05
Solubility
DMSO : 100 mg/mL (ultrasonic) |H2O : < 0.1 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(COCCN1CCN(C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3)CC1)OC
Molecular Formula
C22H27ClN2O3
Molecular Weight
402.91
Precautions
H302, H315, H319, H335
References & Citations
[1]Do JA, et al. Collision-induced dissociation pathways of H1-antihistamines by electrospray ionization quadrupole time-of-flight mass spectrometry. Arch Pharm Res. 2017 Jun;40 (6) :736-745.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

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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CatalogName
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463946-01(R) -De (carboxymethoxy) Cetirizine Acetic Acid Methyl Ester
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