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Alcaftadine
CAS: 147084-10-4 | C19H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147084-10-4
Molecular Formula:
C19H21N3O
Molecular Mass:
307.40 g/mol
Names and Synonyms:
Alcaftadine
5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-
6,11-Dihydro-11-(1-methyl-4-piperidinylidene)-5H-imidazo[2,1-b][3]benzazepine-3-carboxaldehyde
R 89674
Alcaftadine
Lastacaft
11-(1-Methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
Identifiers:
SMILES:
CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1
InChI:
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
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 | 307.40 g/mol | CAS Common Chemistry |
| 307.39700000000005 g/mol | RDKit | |
| 307.168462292 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN=C2C(C=3C=CC=CC3CCN12)=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWTBKTRZPHJQLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alcaftadine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.13 Ų | RDKit |
| LogP | 2.7792000000000012 | RDKit |
| Molar Refractivity | 90.51350000000005 | RDKit |
