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Molecule
Azelastine Hydrochloride
CAS: 79307-93-0 · C22H25Cl2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79307-93-0
- Molecular Formula
- C22H25Cl2N3O
- Molecular Mass
- 418.37 g/mol
Identifiers
CAS Registry Number
79307-93-0
SMILES
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl
InChI Key
YEJAJYAHJQIWNU-UHFFFAOYSA-N
InChI
InChI=1S/C22H24ClN3O.ClH/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;1H
Names and Synonyms
- Azelastine Hydrochloride Common Name
- 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-, hydrochloride (1:1) Synonym
- 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-, monohydrochloride Synonym
- Azelastine hydrochloride Synonym
- A 5610 Synonym
- Azeptin Synonym
- E 0659 Synonym
- Allergodil Synonym
- Astelin Synonym
- Rhinolast Synonym
- W 2979M Synonym
- Optivar Synonym
- Astepro Synonym
- Zalastine Synonym
- Azelast Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.37 g/mol | CAS Common Chemistry |
| 418.3680000000002 g/mol | RDKit | |
| 418.368 g/mol | RDKit | |
| 418.362 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=2C=CC=CC2C(=NN1C3CCN(C)CCC3)CC4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24ClN3O.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YEJAJYAHJQIWNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-229 °C | CAS Common Chemistry |
| Name | Azelastine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 4.719300000000006 | RDKit |
| 4.7193 | RDKit | |
| 5.12 | chempirical lib | |
| Molar Refractivity | 117.89400000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 417.13746777999995 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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20
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 = 418.37 g/mol. Edit any field — others recompute live.
