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Molecule
Epinastine
CAS: 80012-43-7 · C16H15N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80012-43-7
- Molecular Formula
- C16H15N3
- Molecular Mass
- 249.32 g/mol
Identifiers
CAS Registry Number
80012-43-7
SMILES
N=C1NCC2c3ccccc3Cc3ccccc3N12
InChI Key
WHWZLSFABNNENI-UHFFFAOYSA-N
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)
Names and Synonyms
- Epinastine Synonym
- 1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro- Synonym
- 9,13b-Dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine Synonym
- Epinastine Synonym
- WAL 801 Synonym
- (±)-Epinastine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.32 g/mol | CAS Common Chemistry |
| 249.31699999999998 g/mol | RDKit | |
| 249.317 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 |
| 39.12 Ų | RDKit | |
| LogP | 2.676470000000001 | RDKit |
| 2.6765 | RDKit | |
| Molar Refractivity | 76.63940000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 249.12659748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 249.32 g/mol. Edit any field — others recompute live.
