CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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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 |
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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 |
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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.