| CAS Number | 1239233-87-4 |
| Catalog Number | AG009E8L(AGN-PC-0WH44C) |
| Chemical Name | 2-[3-Carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid |
| IUPAC Name | 2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C16H17NO5S/c1-8(2)7-22-12-5-4-10(6-11(12)15(18)19)14-17-9(3)13(23-14)16(20)21/h4-6,8H,7H2,1-3H3,(H,18,19)(H,20,21) |
| InChI Key | WSCLTDCYZOTAKS-UHFFFAOYSA-N |
| MDL Number | MFCD29050077 |
| Molecular Formula | C16H17NO5S |
| Molecular Weight | 335.3749 |
| SMILES | OC(C(S1)=C(C)N=C1C2=CC(C(O)=O)=C(OCC(C)C)C=C2)=O |
| Synonyms | 1239233-87-4,
2-[3-Carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid,
2-(3-Carboxy-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid,
Febuxostat diacid impurity,
SCHEMBL2635918,
MFCD29050077,
A1-02994,
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid,
Febuxostat Impurity (2-(3-carboxy-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid),
(2-[3-Carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid) (Febuxostat impurity c),
Febuxostat impurity B,
Febuxostat Impurity C,
WSCLTDCYZOTAKS-UHFFFAOYSA-N,
CS-T-50354,
|
| Complexity | 444 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.083g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.374g/mol |
| Monoisotopic Mass | 335.083g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number