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Granisetron Hydrochloride
CAS: 107007-99-8 | C18H25ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107007-99-8
Molecular Formula:
C18H25ClN4O
Molecular Mass:
348.88 g/mol
Names and Synonyms:
Granisetron Hydrochloride
1H-Indazole-3-carboxamide, 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-, hydrochloride (1:1)
1H-Indazole-3-carboxamide, 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-, monohydrochloride, endo-
1H-Indazole-3-carboxamide, 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-, monohydrochloride
9-Azabicyclo[3.3.1]nonane, 1H-indazole-3-carboxamide deriv.
BRL 43694A
Granisetron hydrochloride
Kytril
Identifiers:
SMILES:
CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2.Cl
InChI:
InChI=1/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-;
Key Properties
Melting Point
290-292 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.88 g/mol | CAS Common Chemistry |
| 348.8780000000001 g/mol | RDKit | |
| 348.17168910000004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC1CC2N(C)C(CCC2)C1)C3=NN(C=4C=CC=CC34)C | CAS Common Chemistry |
| InChI | InChI=1/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-; | CAS Common Chemistry |
| InChI Key | InChIKey=QYZRTBKYBJRGJB-WQTKJZBYNA-N | CAS Common Chemistry |
| Melting Point | 290-292 °C | CAS Common Chemistry |
| Name | Granisetron hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.160000000000004 Ų | RDKit |
| LogP | 2.740200000000001 | RDKit |
| Molar Refractivity | 97.64020000000005 | RDKit |
