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Molecule
Levocetirizine Dihydrochloride
CAS: 130018-87-0 · C21H27Cl3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130018-87-0
- Molecular Formula
- C21H27Cl3N2O3
- Molecular Mass
- 461.82 g/mol
Identifiers
CAS Registry Number
130018-87-0
SMILES
Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
PGLIUCLTXOYQMV-GHVWMZMZSA-N
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/t21-;;/m1../s1
Names and Synonyms
- Levocetirizine Dihydrochloride Common Name
- Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2) Synonym
- Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride, (R)- Synonym
- Acetic acid, [2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride Synonym
- Levocetirizine dihydrochloride Synonym
- Xusal Synonym
- Xyzal Synonym
- Xyzall Synonym
- UCB 28556 Synonym
- (R)-Cetirizine dihydrochloride Synonym
- (R)-(-)-Cetirizine hydrochloride Synonym
- Allercet Synonym
- Lezyncet Synonym
- Allear Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.82 g/mol | CAS Common Chemistry |
| 461.8170000000001 g/mol | RDKit | |
| 461.817 g/mol | RDKit | |
| 461.808 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)COCCN1CCN(CC1)C(C=2C=CC=CC2)C3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| 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/t21-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGLIUCLTXOYQMV-GHVWMZMZSA-N | CAS Common Chemistry |
| Name | Levocetirizine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 3.991800000000003 | RDKit |
| 3.9918 | RDKit | |
| Molar Refractivity | 120.70080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 460.10872576400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 461.82 g/mol. Edit any field — others recompute live.
