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Rupatadine
CAS: 158876-82-5 | C26H26ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
158876-82-5
Molecular Formula:
C26H26ClN3
Molecular Mass:
415.97 g/mol
Names and Synonyms:
Rupatadine
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-
8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Rupatadine
Rupafin
Rinialer
Rupax
Alergoliber
Pafinur
Identifiers:
SMILES:
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChI:
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
Key Properties
Melting Point
136-137 °C @ Solvent: Toluene
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 | 415.97 g/mol | CAS Common Chemistry |
| 415.96800000000025 g/mol | RDKit | |
| 415.181525512 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCN(CC=5C=NC=C(C5)C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUZYKBABMWJHDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Rupatadine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.020000000000003 Ų | RDKit |
| LogP | 5.6349200000000055 | RDKit |
| Molar Refractivity | 122.60400000000004 | RDKit |
