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83881-51-0

83881-51-0 structural image
Product Name: Cetirizine
Formula: C21H25ClN2O3
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Crystals from ethanol
Boiling Point 542.1 °C at 760 mmHg
Melting Point 110-115°C
Solubility 101 mg/L
LogP 2.8
Optical Rotation MP 229.3 °C. Specific optical rotation: -12.79 deg at 25 °C/D (c = 1 in water) /Cetirizine (R)-form dihydrochloride/
Caco2 Permeability 1.14
Dissociation Constants 1.52, 2.92 and 8.27
Collision Cross Section 200.8 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties Crystals from isopropanol; mw 461.81; mp 225 °C. Soluble in water /Cetirizine dihydrochloride/

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 388.9 g/mol
XLogP3 1.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 8
Exact Mass 388.1553704 g/mol
Monoisotopic Mass 388.1553704 g/mol
Topological Polar Surface Area 53 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 443
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Cetirizine is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.

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