| CAS Number | 248249-55-0 |
| Catalog Number | AG01A9JL(AGN-PC-0MV27W) |
| Chemical Name | 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C11H7NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-4H,5H2,(H,13,14) |
| InChI Key | GYFWKVTWSJTRBO-UHFFFAOYSA-N |
| MDL Number | MFCD07376369 |
| Molecular Formula | C11H7NO4S |
| Molecular Weight | 249.2426 |
| SMILES | OC(C1N=C(C2=CC3=C(OCO3)C=C2)SC=1)=O |
| Synonyms | 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid,
248249-55-0,
AC1Q742J,
ZINC34006467,
AKOS009333659,
MCULE-7785566278,
NE24290,
EN300-65269,
Z1259192111,
CID9881404,
2-benzo[1,3]dioxol-5-yl-1,3-thiazole-4-carboxylic Acid,
|
| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.24g/mol |
| Monoisotopic Mass | 249.01g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 96.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number