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Cetirizine
CAS: 83881-51-0 | C21H25ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83881-51-0
Molecular Formula:
C21H25ClN2O3
Molecular Mass:
388.89 g/mol
Names and Synonyms:
Cetirizine
Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-
Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-
2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid
Cetirizine
(±)-Cetirizine
Cetirizin-Teva
Piriteze
Rigix
Allamine
Cetrin
Zetrinal
(2-[4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl]-ethoxy)-acetic acid
Identifiers:
SMILES:
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI:
InChI=1S/C21H25ClN2O3/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)
Key Properties
Melting Point
112.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.89 g/mol | CAS Common Chemistry |
| 388.8950000000002 g/mol | RDKit | |
| 388.15537034000005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClN2O3/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) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.5 °C | CAS Common Chemistry |
| Name | Cetirizine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.010000000000005 Ų | RDKit |
| LogP | 3.148200000000002 | RDKit |
| Molar Refractivity | 106.20480000000005 | RDKit |
