| CAS Number | 1823574-52-2 |
| Catalog Number | AG01B65E |
| Chemical Name | 3-bromo-5-[(tert-butoxy)carbonyl]-4H,5H,6H-thieno[2,3-c]pyrrole-2-carboxylic acid |
| IUPAC Name | 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C12H14BrNO4S/c1-12(2,3)18-11(17)14-4-6-7(5-14)19-9(8(6)13)10(15)16/h4-5H2,1-3H3,(H,15,16) |
| InChI Key | KLCHQUAJNIIUDX-UHFFFAOYSA-N |
| MDL Number | MFCD28140265 |
| Molecular Formula | C12H14BrNO4S |
| Molecular Weight | 348.2129 |
| SMILES | CC(OC(N1CC2=C(SC(=C2Br)C(O)=O)C1)=O)(C)C |
| Synonyms | 1823574-52-2,
3-bromo-5-[(tert-butoxy)carbonyl]-4H,5H,6H-thieno[2,3-c]pyrrole-2-carboxylic acid,
AKOS033945467,
ZINC309863416,
Z2568751732,
|
| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.983g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 348.211g/mol |
| Monoisotopic Mass | 346.983g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 95.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number