3D Mol Similar

Cetirizine hydrochloride

: Iupac Name：2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride; CAS No.: 83881-52-1; Molecular Weight：425.34900; Modify Date.: 2022-11-10 14:49; Introduction: Cetirizine hydrochloride is an orally-active and selective histamine (H1)-receptor antagonist. It is a second-generation antihistamine and a human metabolite of hydroxyzine. Three important features of cetirizine are: a high specificity fort he H1-receptor; a low need for metabolism, and the existence of non-H1-dependent activities on cells involved in the pathogenesis of allergy.Cetirizine is used to treat seasonal allergic rhinitis (SAR), perennial allergic rhinitis, useful in treating urticaria and atopic dermatitis. Cetirizine possesses also mild anti-inflammatory effects. View more+

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1. Names and Identifiers

: 1.1 Name; Cetirizine hydrochloride; 1.2 Synonyms; (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)aceticaciddihydro (2-{4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)acetic acid dihydrochloride (2-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride (2-{4-[(4-Chlorphenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)essigsäuredihydrochlorid 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid dihydrochloride 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,dihydrochloride acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2) acide (2-{4-[(4-chlorophényl)(phényl)méthyl]pipérazin-1-yl}éthoxy)acétique dichlorhydrate Alercet Alerid Cesta Cetiriz Cetirizine (dihydrochloride) cetirizine dihydrochloride Cetirizine Hydrochloride (250 mg) Cetrak EINECS 222-225-5 MFCD00941428 Zirtek Zyrlex; View all

1.3 CAS No.: 83881-52-1

1.4 CID: 55182

1.5 EINECS(EC#): 620-533-8

1.6 Molecular Formula: C21H27Cl3N2O3 (isomer)

1.7 Inchi: 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

1.8 InChIkey: PGLIUCLTXOYQMV-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl

1.10 Isomers Smiles: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl

2. Properties

2.1 Density: 1.237 g/cm3

2.1 Melting point: 110-115ºC

2.1 Boiling point: 542.1ºC at 760 mmHg

2.1 Flash Point: 281.6ºC

2.1 Precise Quality: 424.13200

2.1 PSA: 53.01000

2.1 logP: 3.82600

2.1 Solubility: H2O: soluble5mg/mL, clear

2.2 Appearance: A 5% w/v solution(solution S)in water is not more intensely

2.3 Storage: Desiccate at RT

2.4 Chemical Properties: Crystalline Solid

2.5 Color/Form: white to beige

2.6 Water Solubility: A Clear solution in water,soluble Methanol

2.7 StorageTemp: Desiccate at RT

3. Use and Manufacturing

3.1 Usage: respiratory stimulant

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22

4.1 Safety Statements: S26; S36

4.1 Packing Group: III

4.1 Hazard Class: 6.1(b)

4.1 Hazard Declaration: H302

4.1 RIDADR: UN 3249

4.1 Caution Statement: P301 + P312 + P330

4.1 WGK Germany: 3

4.1 RTECS: AG0977500

4.1 Safety: Hazard Codes :?Xn,Xi
Risk Statements : 22-36/37/38?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements : 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR : 3249
WGK Germany : 3
RTECS : AG0977500
HazardClass : 6.1(b)
PackingGroup : III

4.2 Specification: ? Cetirizine (CAS NO.83881-52-1), its Synonyms are Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+-)- ; Cetirizine hydrochloride ; Alercet ; Alergex ; Alerid ; Alerlisin ; Alertisin ; Apo-Cetirizine ; Cetalerg ; Ceterifug ; Ceti TAD ; Ceti-Puren ; CetiLich ; Cetiderm . It is crystalline solid.

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 320mg/kg (320mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING	Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 1859, 1994.
mouse	LDLo	intraperitoneal	138mg/kg (138mg/kg)	?	United States Patent Document. Vol. #4525358,
rat	LD50	oral	365mg/kg (365mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 1859, 1994.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

83881-52-1Total: 10 Synthesis Route

134-83-8 93 Suppliers

83881-52-1 300 Suppliers

Literatures:
Organic Process Research and Development, , vol. 16, # 7 p. 1279 - 1282
Yield: null

134-85-0 314 Suppliers

83881-52-1 300 Suppliers

Literatures:
Organic Process Research and Development, , vol. 16, # 7 p. 1279 - 1282
Yield: null

119-56-2 108 Suppliers

83881-52-1 300 Suppliers

Literatures:
Organic Process Research and Development, , vol. 16, # 7 p. 1279 - 1282
Yield: null

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7. Precursor and Product

precursor:

3926-62-3

83881-37-2

940980-27-8

83881-51-0

343781-29-3

109806-71-5

134-83-8

119-56-2

343781-30-6

134-85-0

product :

83881-37-2

83881-51-0

83881-46-3

8. Other Information

8.0 Usage: Cetirizine dihydrochloride is used as a Histamine H-1 receptor antagonist, antihistaminic, piperazines. Inhibits activation of eosinophils and neutrophils. Non-sedating type histamine H1-receptor antagonist; major metabolite of hydroxyzine. Pharmacological activity resides primarily in the (R)-isomer.

9. Computational chemical data

Molecular Weight: 425.34900g/mol
Molecular Formula: C₂₁H₂₇Cl₃N₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 460.108726
Monoisotopic Mass: 460.108726
Complexity: 443
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 53
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3
CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADCrhmCYwCIMABgCIAiDSCAKCAAAgBQAIiABIBogLYCKBkxWXIAhggACbiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the primary uses and side effects of Cetirizine hydrochloride? Sep 11 2024
Cetirizine hydrochloride (INN: cetirizine) is a second-generation antihistamine, a long-acting selective oral potent anti-allergic drug. It is marketed under various brand names such as Zyrtec, Cetir..
Can You Take Mucinex with Other Allergy Medications? Mar 02 2024
Yes, you can take Mucinex with other allergy medications such as antihistamines like Benadryl (diphenhydramine), Claritin (loratadine), or Zyrtec (cetirizine). Antihistamines are commonly used to trea..
How long should we use anti-allergic drugs for children? Are there any side effects of long-term use? Mar 22 2023
Anti-allergic drugs, including Cetirizine hydrochloride and Chlorpheniramine, are commonly used in children with allergic diseases. Many parents may wonder how long we should use these drugs and if th..
What are the differences between Cetirizine hydrochloride and Loratadine? Nov 29 2022
Spring is the peak season for allergic diseases such as allergic rhinitis, urticaria, eczema, and pruritus. Many allergy sufferers purchase over-the-counter medications to relieve their symptoms. The ..

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Cetirizine dihydrochloride