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Molecule
Pizotifen Malate
CAS: 5189-11-7 · C23H27NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5189-11-7
- Molecular Formula
- C23H27NO5S
- Molecular Mass
- 429.54 g/mol
Identifiers
CAS Registry Number
5189-11-7
SMILES
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)CC(O)C(=O)O
InChI Key
IWAWCPZVTXCFKD-UHFFFAOYSA-N
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)
Names and Synonyms
- Pizotifen Malate Common Name
- 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) Synonym
- Malic acid, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1) Synonym
- Butanedioic acid, hydroxy-, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine (1:1) Synonym
- Malic acid, compd. with 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine Synonym
- 4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, 9,10-dihydro-4-(1-methyl-4-piperidylidene)-, malate (1:1) Synonym
- Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-, malate (1:1) Synonym
- 4H-Benzo[4,5]cyclohepta[1,2-b]thiophene, piperidine deriv. Synonym
- Piperidine, 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methyl-, hydroxybutanedioate (1:1) Synonym
- Pizotifen malate Synonym
- Pizotifen hydrogen malate Synonym
- 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidinium hydrogen malate Synonym
- Mosegor Synonym
- Sanomigran Synonym
- Sanmigran Synonym
- Pizotyline malate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.54 g/mol | CAS Common Chemistry |
| 429.53800000000024 g/mol | RDKit | |
| 429.538 g/mol | RDKit | |
| 431.424 g/mol | chempirical lib | |
| 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 |
| 98.07 Ų | RDKit | |
| 97.84 Ų | chempirical lib | |
| LogP | 3.2808000000000006 | RDKit |
| 3.2808 | RDKit | |
| Molar Refractivity | 116.81740000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| Exact Mass | 429.1609939639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 429.54 g/mol. Edit any field — others recompute live.
