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Molecule
Ketotifen Fumarate
CAS: 34580-14-8 · C23H23NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34580-14-8
- Molecular Formula
- C23H23NO5S
- Molecular Mass
- 425.51 g/mol
Identifiers
CAS Registry Number
34580-14-8
SMILES
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChI Key
YNQQEYBLVYAWNX-WLHGVMLRSA-N
InChI
InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Names and Synonyms
- Ketotifen Fumarate Synonym
- 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1) Synonym
- 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (E)-2-butenedioate (1:1) Synonym
- Ketotifen fumarate Synonym
- Zaditen Synonym
- Ketotifen hydrogen fumarate Synonym
- Zaditor Synonym
- Totifen Synonym
- HC 20511 Synonym
- Allerkif Synonym
- Zasten Synonym
- HC 20511 fumarate Synonym
- Alaway Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.51 g/mol | CAS Common Chemistry |
| 425.5060000000002 g/mol | RDKit | |
| 425.506 g/mol | RDKit | |
| 427.392 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C1C=2SC=CC2C(C=3C=CC=CC3C1)=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=YNQQEYBLVYAWNX-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 192 °C (decomp) | CAS Common Chemistry |
| Name | Ketotifen fumarate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.91000000000001 Ų | RDKit |
| 94.91 Ų | RDKit | |
| 94.68 Ų | chempirical lib | |
| LogP | 3.7262000000000013 | RDKit |
| 3.7262 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 115.9601000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| Exact Mass | 425.12969383599994 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
140
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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 = 425.51 g/mol. Edit any field — others recompute live.
