| CAS Number | 1350352-70-3 |
| Catalog Number | AG009JM5(AGN-PC-0WP189) |
| Chemical Name | Febuxostat impurity 7 |
| IUPAC Name | 2-[3-(hydroxyiminomethyl)-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C16H18N2O4S/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20/h4-7,9,21H,8H2,1-3H3,(H,19,20) |
| InChI Key | MDMGIABSBHFMNF-UHFFFAOYSA-N |
| MDL Number | MFCD31807379 |
| Molecular Formula | C16H18N2O4S |
| Molecular Weight | 334.3901 |
| SMILES | S1C(C(O)=O)=C(C)N=C1C1=CC=C(OCC(C)C)C(/C=N/O)=C1 |
| Synonyms | 1350352-70-3,
SCHEMBL2635537,
(Z)-2-(3-((hydroxyimino)methyl)-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid,
Febuxostat impurity F,
|
| Complexity | 432 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.39g/mol |
| Monoisotopic Mass | 334.099g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number