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Molecule
Ketotifen
CAS: 34580-13-7 · C19H19NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34580-13-7
- Molecular Formula
- C19H19NOS
- Molecular Mass
- 309.43 g/mol
Identifiers
CAS Registry Number
34580-13-7
SMILES
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChI Key
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
InChI
InChI=1S/C19H19NOS/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/h2-5,8,11H,6-7,9-10,12H2,1H3
Names and Synonyms
- Ketotifen Synonym
- 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)- Synonym
- 4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one Synonym
- 4-(1-Methyl-4-piperidinylidene)-4H-benzo[4,5]cyclohepta[1,2-d]thiophene-10(9H)-one Synonym
- Ketotifen Synonym
- HC 20-511 Synonym
- (±)-Ketotifen Synonym
- RS-ketotifen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.43 g/mol | CAS Common Chemistry |
| 309.4340000000001 g/mol | RDKit | |
| 309.434 g/mol | RDKit | |
| 311.32 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2SC=CC2C(C=3C=CC=CC3C1)=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NOS/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/h2-5,8,11H,6-7,9-10,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCVMWBYGMWKGHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | Ketotifen | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.014400000000004 | RDKit |
| 4.0144 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 91.54850000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 309.11873522800005 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
120
100
80
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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.
External Resources
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MW = 309.43 g/mol. Edit any field — others recompute live.
