Back to Search
Molecule
Tropisetron Hydrochloride
CAS: 105826-92-4 · C17H21ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105826-92-4
- Molecular Formula
- C17H21ClN2O2
- Molecular Mass
- 320.82 g/mol
Identifiers
CAS Registry Number
105826-92-4
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2.Cl
InChI Key
XIEGSJAEZIGKSA-LUNMCBQDNA-N
InChI
InChI=1/C17H20N2O2.ClH/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;1H/t11-,12+,13+;
Names and Synonyms
- Tropisetron Hydrochloride Synonym
- 1H-Indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrochloride (1:1) Synonym
- 1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, monohydrochloride, endo- Synonym
- 1H-Indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, monohydrochloride Synonym
- SDZ-ICS 930 Synonym
- Novaban Synonym
- Tropisetron hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.82 g/mol | CAS Common Chemistry |
| 320.8200000000001 g/mol | RDKit | |
| 321.825 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1CC2N(C)C(CC2)C1)C3=CNC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1/C17H20N2O2.ClH/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;1H/t11-,12+,13+; | CAS Common Chemistry |
| InChI Key | InChIKey=XIEGSJAEZIGKSA-LUNMCBQDNA-N | CAS Common Chemistry |
| Melting Point | 283-285 °C | CAS Common Chemistry |
| Name | Tropisetron hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 3.371700000000002 | RDKit |
| 3.3717 | RDKit | |
| Molar Refractivity | 88.55720000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| Exact Mass | 320.129155592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 320.82 g/mol. Edit any field — others recompute live.
