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Pizotifen
CAS: 15574-96-6 | C19H21NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15574-96-6
Molecular Formula:
C19H21NS
Molecular Mass:
295.45 g/mol
Names and Synonyms:
Pizotifen
Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-
4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, piperidine deriv.
4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine
BC 105
Pizotyline
4-(1-Methyl-4-piperidylidene)-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene
Pizotifen
Litec
Sandomigran
Polomigran
Identifiers:
SMILES:
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChI:
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
Key Properties
Melting Point
164 °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 | 295.45 g/mol | CAS Common Chemistry |
| 295.4510000000001 g/mol | RDKit | |
| 295.139470672 g/mol | RDKit | |
| Canonical SMILES | S1C=CC2=C1CCC=3C=CC=CC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIADGNVRKBPQEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | Pizotifen | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 4.374200000000004 | RDKit |
| Molar Refractivity | 90.92200000000005 | RDKit |
