| CAS Number | 107007-95-4 |
| Catalog Number | AG008X1V(AGN-PC-002JZB) |
| Chemical Name | 1-Desmethyl Granisetron (Granisetron Impurity B) |
| IUPAC Name | N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide |
| InChI | InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20) |
| InChI Key | GHVQAOGYNZNTIA-UHFFFAOYSA-N |
| MDL Number | MFCD00872014 |
| Molecular Formula | C17H22N4O |
| Molecular Weight | 298.3828 |
| SMILES | C(N[C@H]1C[C@@]2(N(C)[C@](C1)(CCC2)[H])[H])(=O)C=3C=4C(NN3)=CC=CC4 |
| Synonyms | 107007-95-4,
1-Desmethyl Granisetron (Granisetron Impurity B),
Granisetron Impurity B,
Endo-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-1H-indazole-3-carboxamide,
CHEMBL943,
SCHEMBL2086948,
SCHEMBL12441936,
CTK8E8432,
DTXSID60564037,
MFCD00872014,
AKOS030255452,
RT-006290,
FT-0666163,
M-1285,
J-001687,
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide,
C17H22N4O,
GHVQAOGYNZNTIA-UHFFFAOYSA-N,
868989-52-0,
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| Complexity | 415 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.39g/mol |
| Monoisotopic Mass | 298.179g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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