Back to Search
Molecule
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
Identifiers
CAS Registry Number
158876-82-5
SMILES
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChI Key
WUZYKBABMWJHDL-UHFFFAOYSA-N
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
Names and Synonyms
- Rupatadine Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]- Synonym
- 8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Synonym
- Rupatadine Synonym
- Rupafin Synonym
- Rinialer Synonym
- Rupax Synonym
- Alergoliber Synonym
- Pafinur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.97 g/mol | CAS Common Chemistry |
| 415.96800000000025 g/mol | RDKit | |
| 415.968 g/mol | RDKit | |
| 415.965 g/mol | chempirical lib | |
| 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 |
| 29.02 Ų | RDKit | |
| 27.73 Ų | chempirical lib | |
| LogP | 5.6349200000000055 | RDKit |
| 5.6349 | RDKit | |
| 5.19 | chempirical lib | |
| Molar Refractivity | 122.60400000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 415.181525512 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 = 415.97 g/mol. Edit any field — others recompute live.
