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Molecule
(-)-Cetirizine
CAS: 130018-77-8 · C21H25ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130018-77-8
- Molecular Formula
- C21H25ClN2O3
- Molecular Mass
- 388.89 g/mol
Identifiers
CAS Registry Number
130018-77-8
SMILES
O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
ZKLPARSLTMPFCP-OAQYLSRUSA-N
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)/t21-/m1/s1
Names and Synonyms
- (-)-Cetirizine Common Name
- Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]- Synonym
- Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, (R)- Synonym
- Acetic acid, [2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]- Synonym
- 2-[2-[4-[(R)-(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic acid Synonym
- Levocetirizine Synonym
- (-)-Cetirizine Synonym
- (R)-Cetirizine Synonym
- (R)-2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.89 g/mol | CAS Common Chemistry |
| 388.8950000000002 g/mol | RDKit | |
| 388.895 g/mol | RDKit | |
| 388.892 g/mol | chempirical lib | |
| 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)/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKLPARSLTMPFCP-OAQYLSRUSA-N | 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 |
| 53.01 Ų | RDKit | |
| 52.55 Ų | chempirical lib | |
| LogP | 3.148200000000002 | RDKit |
| 3.1482 | RDKit | |
| Molar Refractivity | 106.20480000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 388.15537034000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 388.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25ClN2O3.
