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Dolasetron Mesylate
CAS: 115956-13-3 | C20H24N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115956-13-3
Molecular Formula:
C20H24N2O6S
Molecular Mass:
420.49 g/mol
Names and Synonyms:
Dolasetron Mesylate
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, methanesulfonate (1:1)
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)-, monomethanesulfonate
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer, monomethanesulfonate
2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv.
MDL 73147EF
Dolasetron mesylate
Anzemet
Anxemet
Identifiers:
SMILES:
CS(=O)(=O)O.O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChI:
InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11?,12-,13+,14+;
Key Properties
Melting Point
278 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.49 g/mol | CAS Common Chemistry |
| 420.48700000000014 g/mol | RDKit | |
| 420.13550748800003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11?,12-,13+,14+; | CAS Common Chemistry |
| InChI Key | InChIKey=PSGRLCOSIXJUAL-ARYLMGLANA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | Dolasetron mesylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.76999999999998 Ų | RDKit |
| LogP | 2.023 | RDKit |
| Molar Refractivity | 106.22180000000003 | RDKit |
