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Molecule
Tropisetron
CAS: 89565-68-4 · C17H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89565-68-4
- Molecular Formula
- C17H20N2O2
- Molecular Mass
- 284.36 g/mol
Identifiers
CAS Registry Number
89565-68-4
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChI Key
ZNRGQMMCGHDTEI-ITGUQSILNA-N
InChI
InChI=1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
Names and Synonyms
- Tropisetron Synonym
- 1H-Indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester Synonym
- 1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo- Synonym
- Tropisetron Synonym
- ICS 205930 Synonym
- Navoban Synonym
- ICS 205-930 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.36 g/mol | CAS Common Chemistry |
| 284.3590000000001 g/mol | RDKit | |
| 284.359 g/mol | RDKit | |
| 285.367 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1)C3=CNC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZNRGQMMCGHDTEI-ITGUQSILNA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | Tropisetron | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.33 Ų | RDKit |
| 41.31 Ų | chempirical lib | |
| LogP | 2.9499000000000013 | RDKit |
| 2.9499 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 81.30920000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| Exact Mass | 284.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
External Resources
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MW = 284.36 g/mol. Edit any field — others recompute live.
