Back to Search
Epinastine Hydrochloride
CAS: 108929-04-0 | C16H16ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108929-04-0
Molecular Formula:
C16H16ClN3
Molecular Mass:
285.78 g/mol
Names and Synonyms:
Epinastine Hydrochloride
1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-, hydrochloride (1:1)
1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-, monohydrochloride
WAL 801CL
Epinastine hydrochloride
Alesion
Elestat
Identifiers:
SMILES:
Cl.N=C1NCC2c3ccccc3Cc3ccccc3N12
InChI:
InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H
Key Properties
Melting Point
273-275 °C
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 | 285.78 g/mol | CAS Common Chemistry |
| 285.778 g/mol | RDKit | |
| 285.103275192 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=C(N)N2C=3C=CC=CC3CC=4C=CC=CC4C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKXSGUIOOQPGAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273-275 °C | CAS Common Chemistry |
| Name | Epinastine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.120000000000005 Ų | RDKit |
| LogP | 3.098270000000001 | RDKit |
| Molar Refractivity | 83.88740000000003 | RDKit |
