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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 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

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

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