| CAS Number | 127472-42-8 |
| Catalog Number | AG000X4D(AGN-PC-002JZF) |
| Chemical Name | 1-Desmethyl 2-Methyl Granisetron |
| IUPAC Name | 2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide |
| InChI | InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)20-22(17)2/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) |
| InChI Key | INMQDEMSQWWCSB-UHFFFAOYSA-N |
| MDL Number | MFCD09840381 |
| Molecular Formula | C18H24N4O |
| Molecular Weight | 312.4094 |
| SMILES | CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c3c4ccccc4nn3C |
| Synonyms | 1-Desmethyl 2-Methyl Granisetron (Granisetron Impurity A),
127472-42-8,
Granisetron Impurity A,
CHEMBL301877,
CTK8E8431,
DTXSID20564038,
AKOS027460975,
RT-006289,
FT-0666179,
J-005495,
2-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2H-indazole-3-carboxamide,
2H-Indazole-3-carboxamide, 2-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-,
endo-N-(9-Methyl-9-Azabicyclo[3.3.1]non-3-yl)-2-methyl-2H-indazole-3-carboxamide,
INMQDEMSQWWCSB-UHFFFAOYSA-N,
1219180-05-8,
|
| Complexity | 442 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.195g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.417g/mol |
| Monoisotopic Mass | 312.195g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.2A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number