| CAS Number | 1239233-86-3 |
| Catalog Number | AG000L8I(AGN-PC-0WBNIF) |
| Chemical Name | 5-Thiazolecarboxylic acid, 2-[3-(aminocarbonyl)-4-(2-methylpropoxy)phenyl]-4-methyl- |
| IUPAC Name | 2-[3-carbamoyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C16H18N2O4S/c1-8(2)7-22-12-5-4-10(6-11(12)14(17)19)15-18-9(3)13(23-15)16(20)21/h4-6,8H,7H2,1-3H3,(H2,17,19)(H,20,21) |
| InChI Key | ITMGNZBRUWAGOZ-UHFFFAOYSA-N |
| MDL Number | MFCD28138169 |
| Molecular Formula | C16H18N2O4S |
| Molecular Weight | 334.3901 |
| SMILES | O=C(C1=C(C)N=C(C2=CC=C(OCC(C)C)C(C(N)=O)=C2)S1)O |
| Synonyms | 1239233-86-3,
2-(3-Carbamoyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid,
2-[3-(Aminocarbonyl)-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic Acid,
ITMGNZBRUWAGOZ-UHFFFAOYSA-N,
Febuxostat Amide impurity,
SCHEMBL1357109,
MFCD28138169,
AKOS025396546,
A1-02995,
Febuxostat Related Compound (Febuxostat Impurity 4 ),
2-[3-carbamoyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid,
2-[3-carbamoyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolcarboxylic acid,
5-Thiazolecarboxylic acid, 2-[3-(aminocarbonyl)-4-(2-methylpropoxy)phenyl]-4-methyl-,
Febuxostat impurity A,
CS-T-47670,
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| Complexity | 446 |
| 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 | 6 |
| 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 | 131A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number