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Molecule
Azelastine
CAS: 58581-89-8 · C22H24ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58581-89-8
- Molecular Formula
- C22H24ClN3O
- Molecular Mass
- 381.91 g/mol
Identifiers
CAS Registry Number
58581-89-8
SMILES
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChI Key
MBUVEWMHONZEQD-UHFFFAOYSA-N
InChI
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
Names and Synonyms
- Azelastine Common Name
- 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)- Synonym
- 4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone Synonym
- Azelastine Synonym
- (±)-Azelastine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.91 g/mol | CAS Common Chemistry |
| 381.9070000000002 g/mol | RDKit | |
| 381.907 g/mol | RDKit | |
| 381.904 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=NN1C3CCN(C)CCC3)CC4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Azelastine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.13 Ų | RDKit |
| LogP | 4.297500000000004 | RDKit |
| 4.2975 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 110.64600000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 381.1607900679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 381.91 g/mol. Edit any field — others recompute live.
