1. Primary Information
| English name: | Cetirizine Hydrochloride |
| CAS No.: | 83881-52-1 |
| Molecular formula: | C21H27Cl3N2O3 |
| Molecular weight: | 461.8 g/mol |
| SMILES: | C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl |
| Structural class: | |
| Other identifiers: |
(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic Acid Alerlisin Aller-Tec Cetalerg Ceterifug |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | HPLC≥98% | 240 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 25 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 98% | 80 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 98% | 326 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
4.2 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
4.3 InChIKey
PGLIUCLTXOYQMV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
