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Pizotifen Malate
CAS: 5189-11-7 | C23H27NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5189-11-7
Molecular Formula:
C23H27NO5S
Molecular Mass:
429.54 g/mol
Names and Synonyms:
Pizotifen Malate
Butanedioic acid, 2-hydroxy-, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1)
Malic acid, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1)
Butanedioic acid, hydroxy-, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1)
Malic acid, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine
4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, 9,10-dihydro-4-(1-methyl-4-piperidylidene)-, malate (1:1)
Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-, malate (1:1)
4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, piperidine deriv.
Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-, hydroxybutanedioate (1:1)
Pizotifen malate
Pizotifen hydrogen malate
4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidinium hydrogen malate
Mosegor
Sanomigran
Sanmigran
Pizotyline malate
Identifiers:
SMILES:
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O
InChI:
InChI=1S/C19H21NS.C4H6O5/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;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
Key Properties
Melting Point
185-186 °C (decomp)
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 | 429.54 g/mol | CAS Common Chemistry |
| 429.53800000000024 g/mol | RDKit | |
| 429.1609939639999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)C(=O)O.S1C=CC2=C1CCC=3C=CC=CC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NS.C4H6O5/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;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IWAWCPZVTXCFKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C (decomp) | CAS Common Chemistry |
| Name | Pizotifen malate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.07000000000001 Ų | RDKit |
| LogP | 3.2808000000000006 | RDKit |
| Molar Refractivity | 116.81740000000009 | RDKit |
