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Cetirizine Impurity C

CAT: 0931-T36945Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36945Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
83881-59-8
Target
Others, Histamine Receptor
Related Pathways
GPCR/G Protein, Neuroscience, Others, Immunology/Inflammation
Bioactivity
Cetirizine Impurity C, an impurity of Cetirizine, is related to the carboxylated metabolite of hydroxyzine. Cetirizine is a second-generation antihistamine acting as a specific, orally active, and long-acting antagonist of the histamine H1-receptor[1][2].
Smiles
O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C=3C=CC=CC3Cl
Molecular Formula
C21H25ClN2O3
Molecular Weight
388.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Chlorocetirizine
CAS Number83881-59-8
PubChem CID53651410
IUPAC Name2-[2-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Molecular FormulaC21H25ClN2O3
Molecular Weight388.9
XLogP1.7
Topological Polar Surface Area53
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity451
SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H25ClN2O3/c22-19-9-5-4-8-18(19)21(17-6-2-1-3-7-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey
AMWZYEYIOPBLEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chlorocetirizine
CAS: 83881-59-8
CID: 53651410
Formula: C21H25ClN2O3
MW: 388.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.9
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass388.1553704
Monoisotopic Mass388.1553704
Topological Polar Surface Area53 Ų
Heavy Atom Count27
Formal Charge0
Complexity451
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
RG-C081274-01Cetirizine Impurity A
AR-C07042-01Cetirizine Impurity 16 DiHCl (Mixture of Cetirizine Impurity 12 DiHCl and Cetirizine Impurity 14 DiHCl)
AR-C07043-01Cetirizine Impurity 17 HCl (Mixture of Cetirizine Impurity 9 HCl and Cetirizine Impurity 10 HCl)
RM-C201868-01Cetirizine Impurity 68
RM-C201854-01Cetirizine Impurity 54
RM-C201855-01Cetirizine Impurity 55
RM-C201848-01Cetirizine Impurity 48
RM-C201852-01Cetirizine Impurity 52
RM-C201862-01Cetirizine Impurity 62
RM-C201863-01Cetirizine Impurity 63

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