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Desloratadine
CAS: 100643-71-8 | C19H19ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100643-71-8
Molecular Formula:
C19H19ClN2
Molecular Mass:
310.83 g/mol
Names and Synonyms:
Desloratadine
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-
8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Descarboethoxyloratadine
8-Chloro-11-(4-piperidylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Sch 34117
Desloratadine
Clarinex
Aerius
NSC 675447
Azomyr
Opulis
Allex
Neoclarityn
Descarboethoxyloratidine
Delopedil
Sedno
Eurodesa
Desler
Dasselta
Identifiers:
SMILES:
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChI:
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
Key Properties
Melting Point
154-154.5 °C @ Solvent: Ethyl acetate
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 |
|---|
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 | 310.83 g/mol | CAS Common Chemistry |
| 310.8280000000001 g/mol | RDKit | |
| 310.123676288 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-154.5 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Desloratadine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| LogP | 4.018900000000002 | RDKit |
| Molar Refractivity | 91.22270000000003 | RDKit |
