CAS No.83881-52-1,Cetirizine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83881-52-1
Name:	Cetirizine hydrochloride
Article Data:	10

Formula:	C₂₁H₂₅ClN₂O₃^.2(HCl)
Molecular Weight:	461.816
Synonyms:	Alercet;Alerid;Alerlisin;Cesta;Cetirizinedihydrochloride;Cetirizine hydrochloride;Cetrak;Cetrine;Cetrizet;Epirizine;Formistin;Histazine-1;P 071;Reactine;Riztec;Ryzen;Triz;UCB-P 071;Virlix;Zirtec;Zirtek;Zirtin;Zyrlex;Zyrtec;Zyrzine;
EINECS:	222-225-5
Density:	1.237 g/cm3
Melting Point:	110-115 °C
Boiling Point:	542.1 °C at 760 mmHg
Flash Point:	281.6 °C
Solubility:	Soluble in water, DMSO, ethanol, and methanol.
Appearance:	Crystalline solid
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36/37/38
Safety:	26-36
Transport Information:	UN 3249
PSA:	53.01000
LogP:	3.82600

Synthetic route

: 83881-51-0
cetirizine

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 20 - 50℃; for 2h;	87.9%
With hydrogenchloride In water pH=8;
With hydrogenchloride In ethyl acetate; isopropyl alcohol at 25 - 35℃; for 1 - 2h; pH=2;

: 109806-71-5
2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol

: 3926-62-3
sodium monochloroacetic acid

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
Stage #1: 2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol; sodium monochloroacetic acid With sodium hydroxide In water; dimethyl sulfoxide; toluene at 30 - 35℃; for 14 - 18h; Stage #2: With hydrogenchloride In water; acetone at 20℃;	87.4%

: 770697-99-9
C21H25ClN2O2

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
Stage #1: C21H25ClN2O2 With potassium dihydrogenphosphate; phosphoric acid; dihydrogen peroxide In dichloromethane; dimethyl sulfoxide at 5 - 25℃; for 8h; pH=4 - 5; Stage #2: With hydrogenchloride In butanone at 60℃;	86%

: 83881-37-2, 163837-41-0, 163837-43-2
2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetamide

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
Stage #1: 2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetamide With sodium hydroxide In water Heating / reflux; Stage #2: With hydrogenchloride In ethyl acetate; isopropyl alcohol for 1 - 2h;

: 83881-51-0
cetirizine hydrochloride

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethyl acetate; isopropyl alcohol at 25 - 35℃; for 1.16667 - 2.25h; pH=2;

: 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)-N,N-dimethylacetamide dihydrochloride

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide In dichloromethane; water; acetone
With water; sodium hydroxide for 3h; Reflux; Large scale reaction;

: 343781-29-3
(RS)-N,N-diethyl-{2-[4-(α-phenyl-p-chloro-benzyl)piperazin-1-yl]ethoxy}-acetamide

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
In 1,4-dioxane

: 343781-30-6
(RS)-N,N-diallyl-{2-[4-(α-phenyl-p-chloro-benzyl)piperazin-1-yl]ethoxy}-acetamide

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
In 1,4-dioxane

: 940980-27-8, 940980-28-9, 343781-27-1
(+/-)-{2-[4-(α-phenyl-p-chlorobenzyl)-piperazin-1-yl]-ethoxy}-acetic acid-N,N-dimethylamide

: 83881-52-1
cetirizine dihydrochloride

methyl tert-butylether: methyl tert-butylether

: tert-butyl 2-(2-chloroethoxy)acetate

: 303-26-4
N-(4-chlorobenzhydryl)piperazine

: 7440-44-0
pyrographite

: 83881-52-1
cetirizine dihydrochloride

Conditions

Conditions	Yield
With ammonium hydroxide; sodium hydroxide; sodium carbonate In N-methyl-acetamide; hydrogenchloride; acetone

...Expand

Raw Materials

119-56-2

134-83-8

134-85-0

Downstream Products

83881-37-2

83881-46-3

83881-51-0

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Specification

The Cetirizine hydrochloride is an organic compound with the formula C₂₁H₂₅ClN₂O₃^.2(HCl). The IUPAC name of this chemical is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid dihydrochloride. With the CAS registry number 83881-52-1, it is also named as (+-)-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid, dihydrochloride. The classification codes are Antihistaminic; Drug / Therapeutic Agent; Reproductive Effect.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 42.01 Å²; (13)Enthalpy of Vaporization: 86.31 kJ/mol; (14)Vapour Pressure: 1.39E-12 mmHg at 25°C; (15)Rotatable Bond Count: 8; (16)Exact Mass: 460.108726; (17)MonoIsotopic Mass: 460.108726; (18)Topological Polar Surface Area: 53; (19)Heavy Atom Count: 29; (20)Complexity: 443.

Uses of Cetirizine hydrochloride: It is a potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.Cl.Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCC(=O)O
2. InChI:InChI=1/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
3. InChIKey:PGLIUCLTXOYQMV-UHFFFAOYAH

The following are the toxicity data which has been tested.

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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