| CAS Number | 847949-51-3 |
| Catalog Number | AG00G7YC(AGN-PC-0UTXWT) |
| Chemical Name | Gefitinib Morpholine N-oxide |
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-oxidomorpholin-4-ium-4-yl)propoxy]quinazolin-4-amine |
| InChI | InChI=1S/C22H24ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-28(29)6-9-31-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) |
| InChI Key | FIKOGZWCACSBHA-UHFFFAOYSA-N |
| MDL Number | MFCD30145485 |
| Molecular Formula | C22H24ClFN4O4 |
| Molecular Weight | 462.9018 |
| SMILES | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[N+]4([O-])CCOCC4 |
| Synonyms | Gefitinib N-Oxide,
847949-51-3,
Gefitinib Impurity 5,
4-(3-((4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)morpholine 4-oxide,
Gefitinib Morpholine N-oxide,
A1-03011,
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-oxidomorpholin-4-ium-4-yl)propoxy]quinazolin-4-amine,
|
| Complexity | 588 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 462.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 462.906g/mol |
| Monoisotopic Mass | 462.147g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 83.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number