| CAS Number | 1094385-70-2 |
| Catalog Number | AG01AAK9 |
| Chemical Name | 2-(1,3-dioxaindan-5-yl)-1,3-thiazole-5-carboxylic acid |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C11H7NO4S/c13-11(14)9-4-12-10(17-9)6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,13,14) |
| InChI Key | KLDNNIFPEQVRRN-UHFFFAOYSA-N |
| MDL Number | MFCD07376772 |
| Molecular Formula | C11H7NO4S |
| Molecular Weight | 249.2426 |
| SMILES | OC(C1SC(C2=CC3=C(OCO3)C=C2)=NC=1)=O |
| Synonyms | 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxylic acid,
1094385-70-2,
AC1Q73Z8,
ZINC36930138,
AKOS009332144,
MCULE-5615907270,
NE22900,
EN300-68846,
Z1178484491,
|
| 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