| CAS Number | 144060-62-8 |
| Catalog Number | AG00ANCD(AGN-PC-0PUYFK) |
| Chemical Name | Febuxostat impurity 8 |
| IUPAC Name | 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C16H17NO4S/c1-9(2)8-21-13-5-4-11(6-12(13)7-18)15-17-10(3)14(22-15)16(19)20/h4-7,9H,8H2,1-3H3,(H,19,20) |
| InChI Key | OHIQHHXCAMMCPH-UHFFFAOYSA-N |
| MDL Number | MFCD24387079 |
| Molecular Formula | C16H17NO4S |
| Molecular Weight | 319.3755 |
| SMILES | O=CC=1C=C(C=CC1OCC(C)C)C2=NC(=C(S2)C(=O)O)C |
| UNII | 22XUB0JY9W |
| Synonyms | UNII-22XUB0JY9W,
22XUB0JY9W,
144060-62-8,
SCHEMBL1356995,
OHIQHHXCAMMCPH-UHFFFAOYSA-N,
2-(3-Formyl-4-(2-methylpropoxy)phenyl)-4-methyl-5-thiazolecarboxylic acid,
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazole carboxylic acid,
5-Thiazolecarboxylic acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-,
Febuxostat impurity G,
Febuxostat Impurity C,
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| Complexity | 404 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.375g/mol |
| Monoisotopic Mass | 319.088g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number