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Molecule
Granisetron Hydrochloride
CAS: 107007-99-8 · C18H25ClN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107007-99-8
- Molecular Formula
- C18H25ClN4O
- Molecular Mass
- 348.88 g/mol
Identifiers
CAS Registry Number
107007-99-8
SMILES
CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2.Cl
InChI Key
QYZRTBKYBJRGJB-WQTKJZBYNA-N
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-;
Names and Synonyms
- Granisetron Hydrochloride Synonym
- 1H-Indazole-3-carboxamide, 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-, hydrochloride (1:1) Synonym
- 1H-Indazole-3-carboxamide, 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-, monohydrochloride, endo- Synonym
- 1H-Indazole-3-carboxamide, 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-, monohydrochloride Synonym
- 9-Azabicyclo[3.3.1]nonane, 1H-indazole-3-carboxamide deriv. Synonym
- BRL 43694A Synonym
- Granisetron hydrochloride Synonym
- Kytril Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.88 g/mol | CAS Common Chemistry |
| 348.8780000000001 g/mol | RDKit | |
| 348.878 g/mol | RDKit | |
| 349.883 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.160000000000004 Ų | RDKit |
| 50.16 Ų | RDKit | |
| LogP | 2.740200000000001 | RDKit |
| 2.7402 | RDKit | |
| Molar Refractivity | 97.64020000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 348.17168910000004 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
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140
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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.
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MW = 348.88 g/mol. Edit any field — others recompute live.
