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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 Mass:
382.89 g/mol
Names and Synonyms:
Loratadine
1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester
11H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 1-piperidinecarboxylic acid deriv.
Sch 29851
Loratadine
Loratidine
Klaritin
Claritin
Bonalerg
Civeran
Anhissen
Claritine
Clarityn
Claratyne
Cronopen
Fristamin
Histaloran
Lertamine
Lisino
Loracert
Clarityne
Loranox
Lorastine
Loratyne
Lorfast
Lowadina
Optimin
Polaratyne
Pylor
Restamine
Sensibit
Sohotin
Tadine
Velodan
Zeos
Loradex
Alavert
Flonidan
Klarifer
Clarotadin
Erolin
Lomilan
Symphoral
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
Key Properties
Melting Point
134-136 °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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.89 g/mol | CAS Common Chemistry |
| 382.89100000000025 g/mol | RDKit | |
| 382.144805656 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1CCC(=C2C=3N=CC=CC3CCC=4C=C(Cl)C=CC42)CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C | CAS Common Chemistry |
| Name | Loratadine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.43 Ų | RDKit |
| LogP | 4.887800000000005 | RDKit |
| Molar Refractivity | 106.94800000000004 | RDKit |
