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Molecule
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
Identifiers
CAS Registry Number
15574-96-6
SMILES
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChI Key
FIADGNVRKBPQEU-UHFFFAOYSA-N
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
Names and Synonyms
- Pizotifen Synonym
- Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl- Synonym
- 4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, piperidine deriv. Synonym
- 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine Synonym
- BC 105 Synonym
- Pizotyline Synonym
- 4-(1-Methyl-4-piperidylidene)-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene Synonym
- Pizotifen Synonym
- Litec Synonym
- Sandomigran Synonym
- Polomigran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.45 g/mol | CAS Common Chemistry |
| 295.4510000000001 g/mol | RDKit | |
| 295.451 g/mol | RDKit | |
| 297.337 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 4.374200000000004 | RDKit |
| 4.3742 | RDKit | |
| 4.26 | chempirical lib | |
| Molar Refractivity | 90.92200000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 295.139470672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 295.45 g/mol. Edit any field — others recompute live.
