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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
Symphoral
Lomilan
Erolin
Clarotadin
Klarifer
Flonidan
Alavert
Loradex
Zeos
Velodan
Tadine
Sohotin
Sensibit
Restamine
Pylor
Polaratyne
Optimin
Lowadina
Lorfast
Loratyne
Lorastine
Loranox
Clarityne
Loracert
Lisino
Lertamine
Histaloran
Fristamin
Cronopen
Claratyne
Clarityn
Claritine
Anhissen
Civeran
Bonalerg
Claritin
Klaritin
Loratidine
Loratadine
Sch 29851
11H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 1-piperidinecarboxylic acid deriv.
1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester
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
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6
5
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 4.887800000000005 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 106.94800000000004 | RDKit |
