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Molecule
Desloratadine
CAS: 100643-71-8 · C19H19ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100643-71-8
- Molecular Formula
- C19H19ClN2
- Molecular Mass
- 310.83 g/mol
Identifiers
CAS Registry Number
100643-71-8
SMILES
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChI Key
JAUOIFJMECXRGI-UHFFFAOYSA-N
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
Names and Synonyms
- Desloratadine Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- Synonym
- 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Synonym
- Descarboethoxyloratadine Synonym
- 8-Chloro-11-(4-piperidylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Synonym
- Sch 34117 Synonym
- Desloratadine Synonym
- Clarinex Synonym
- Aerius Synonym
- NSC 675447 Synonym
- Azomyr Synonym
- Opulis Synonym
- Allex Synonym
- Neoclarityn Synonym
- Descarboethoxyloratidine Synonym
- Delopedil Synonym
- Sedno Synonym
- Eurodesa Synonym
- Desler Synonym
- Dasselta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.83 g/mol | CAS Common Chemistry |
| 310.8280000000001 g/mol | RDKit | |
| 310.828 g/mol | RDKit | |
| 310.825 g/mol | chempirical lib | |
| 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 |
| 24.39 Ų | chempirical lib | |
| LogP | 4.018900000000002 | RDKit |
| 4.0189 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 91.22270000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 310.123676288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 310.83 g/mol. Edit any field — others recompute live.
