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Epinastine
CAS: 80012-43-7 | C16H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80012-43-7
Molecular Formula:
C16H15N3
Molecular Mass:
249.32 g/mol
Names and Synonyms:
Epinastine
1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro-
9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine
Epinastine
WAL 801
(±)-Epinastine
Identifiers:
SMILES:
N=C1NCC2c3ccccc3Cc3ccccc3N12
InChI:
InChI=1S/C16H15N3/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)
Key Properties
Melting Point
205-208 °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 | 249.32 g/mol | CAS Common Chemistry |
| 249.31699999999998 g/mol | RDKit | |
| 249.12659748 g/mol | RDKit | |
| Canonical SMILES | N1=C(N)N2C=3C=CC=CC3CC=4C=CC=CC4C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N3/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) | CAS Common Chemistry |
| InChI Key | InChIKey=WHWZLSFABNNENI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | Epinastine | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.676470000000001 | RDKit |
| Molar Refractivity | 76.63940000000004 | RDKit |
