Cetirizine dihydrochloride - ≥98% , Histamine H1 receptor antagonist, CAS No.83881-52-1, Histamine H1 receptor antagonist

CAS: 83881-52-1 Cat. No.: C115479 Molecular Weight: 461.81 EC Number: 620-533-8 PubChem CID: 55182

GRADE & PURITY ≥98%

Synonyms

Cetirizine dihydrochloride | Cezin | P-071 | 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride | CETIRIZINE HYDROCHLORIDE (USP-RS) | Apo-Cetirizine | CETIRIZINE HYDROCHLORIDE | DTXCID0024268 | Topcare all day allergy

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Cetirizine dihydrochloride is an antihistamine.

Specifications

Synonyms

Cetirizine dihydrochloride | Cezin | P-071 | 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride | CETIRIZINE HYDROCHLORIDE (USP-RS) | Apo-Cetirizine | CETIRIZINE HYDROCHLORIDE | DTXCID0024268 | Topcare all day allergy

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Histamine H1receptor antagonist that displays selectivity over other receptors at concentrations up to 10μM. A non-sedating antihistamine that inhibits histamine release and eosinophil chemotaxis during secondary phase allergic response. Inhibits activati

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Histamine H1 receptor antagonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753682
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753682
• Canonical Smiles: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• IUPAC Name: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
• InChIKey: PGLIUCLTXOYQMV-UHFFFAOYSA-N
• INCHI: 1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
• Isomeric SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
• WGK Germany: 3
• RTECS: AG0980000
• PubChem CID: 55182
• Molecular Weight: 461.81
• Reaxy-Rn: 9100316

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Aralkylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl halide - 1,4-diazinane - Aryl chloride - Piperazine - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 46.18, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 46.18, Max Conc. mM: 100
• Melt Point(°C): 225°C(lit.)
• Molecular Weight: 461.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 460.109 Da
• Monoisotopic Mass: 460.109 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 443.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Han Yixiu, Li Peipei, Du Yingxiang.  (2023)  Encapsulating functionalized graphene quantum dot into metal-organic framework as a ratiometric fluorescent nanoprobe for doxycycline sensing.  MICROCHIMICA ACTA,  190  (6): (1-9).  [PMID:37217761] [10.1007/s00604-023-05815-x]