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.