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Loratadine
CAS: 79794-75-5 | C22H23ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79794-75-5
Molecular Formula:
C22H23ClN2O2
Molecular Weight:
382.89100000000025 g/mol
Names and Synonyms:
Loratadine
Common Name
Symphoral
Synonym
Lomilan
Synonym
Erolin
Synonym
Clarotadin
Synonym
Klarifer
Synonym
Flonidan
Synonym
Alavert
Synonym
Loradex
Synonym
Zeos
Synonym
Velodan
Synonym
Tadine
Synonym
Sohotin
Synonym
Sensibit
Synonym
Restamine
Synonym
Pylor
Synonym
Polaratyne
Synonym
Optimin
Synonym
Lowadina
Synonym
Lorfast
Synonym
Loratyne
Synonym
Lorastine
Synonym
Loranox
Synonym
Clarityne
Synonym
Loracert
Synonym
Lisino
Synonym
Lertamine
Synonym
Histaloran
Synonym
Fristamin
Synonym
Cronopen
Synonym
Claratyne
Synonym
Clarityn
Synonym
Claritine
Synonym
Anhissen
Synonym
Civeran
Synonym
Bonalerg
Synonym
Claritin
Synonym
Klaritin
Synonym
Loratidine
Synonym
Loratadine
Synonym
Sch 29851
Synonym
11H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 1-piperidinecarboxylic acid deriv.
Synonym
1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester
Synonym
Identifiers:
SMILES:
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI:
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 382.89100000000025 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 382.144805656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 42.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.887800000000005 | RDKit |
| molecular_mass | 382.89 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC)N1CCC(=C2C=3N=CC=CC3CCC=4C=C(Cl)C=CC42)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134-136 °C None | Legacy Database |
| cas-name | Loratadine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 106.94800000000004 | RDKit |