Back to Search
Molecule
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
Identifiers
CAS Registry Number
79794-75-5
SMILES
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI Key
JCCNYMKQOSZNPW-UHFFFAOYSA-N
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
Names and Synonyms
- Loratadine Common Name
- 1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester Synonym
- 11H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 1-piperidinecarboxylic acid deriv. Synonym
- Sch 29851 Synonym
- Loratadine Synonym
- Loratidine Synonym
- Klaritin Synonym
- Claritin Synonym
- Bonalerg Synonym
- Civeran Synonym
- Anhissen Synonym
- Claritine Synonym
- Clarityn Synonym
- Claratyne Synonym
- Cronopen Synonym
- Fristamin Synonym
- Histaloran Synonym
- Lertamine Synonym
- Lisino Synonym
- Loracert Synonym
- Clarityne Synonym
- Loranox Synonym
- Lorastine Synonym
- Loratyne Synonym
- Lorfast Synonym
- Lowadina Synonym
- Optimin Synonym
- Polaratyne Synonym
- Pylor Synonym
- Restamine Synonym
- Sensibit Synonym
- Sohotin Synonym
- Tadine Synonym
- Velodan Synonym
- Zeos Synonym
- Loradex Synonym
- Alavert Synonym
- Flonidan Synonym
- Klarifer Synonym
- Clarotadin Synonym
- Erolin Synonym
- Lomilan Synonym
- Symphoral Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.89 g/mol | CAS Common Chemistry |
| 382.89100000000025 g/mol | RDKit | |
| 382.891 g/mol | RDKit | |
| 382.888 g/mol | chempirical lib | |
| 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 |
| 41.67 Ų | chempirical lib | |
| LogP | 4.887800000000005 | RDKit |
| 4.8878 | RDKit | |
| Molar Refractivity | 106.94800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 382.144805656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 382.89 g/mol. Edit any field — others recompute live.
