| CAS Number | 1097834-88-2 |
| Catalog Number | AG00IL0Q(AGN-PC-0WG3HP) |
| Chemical Name | 1-tert-Butyl 2-methyl 3-bromo-1H-pyrrole-1,2-dicarboxylate |
| IUPAC Name | 1-O-tert-butyl 2-O-methyl 3-bromopyrrole-1,2-dicarboxylate |
| InChI | InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-5-7(12)8(13)9(14)16-4/h5-6H,1-4H3 |
| InChI Key | LLWNJLSKYPDNOF-UHFFFAOYSA-N |
| MDL Number | MFCD24469434 |
| Molecular Formula | C11H14BrNO4 |
| Molecular Weight | 304.1372 |
| SMILES | O=C(N1C(C(OC)=O)=C(Br)C=C1)OC(C)(C)C |
| Synonyms | 1-tert-butyl 2-methyl 3-bromo-1H-pyrrole-1,2-dicarboxylate,
1097834-88-2,
3-Bromo-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester,
SCHEMBL16007324,
LLWNJLSKYPDNOF-UHFFFAOYSA-N,
MFCD24469434,
ZINC145601420,
AS-54135,
CS-0052388,
1-t-Butyl 2-methyl 3-bromo-1H-pyrrole-1,2-dicarboxylate,
3-Bromo-1H-pyrrole-1,2-dicarboxylic acid 1-tert-butyl 2-methyl ester,
|
| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 303.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 304.14g/mol |
| Monoisotopic Mass | 303.011g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number