| CAS Number | 2096334-98-2 |
| Catalog Number | AG00J0SN(AGN-PC-3H4E9H) |
| Chemical Name | [1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]boronic acid |
| IUPAC Name | [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]boronic acid |
| InChI | InChI=1S/C14H13BN2O4S/c1-10-4-6-12(7-5-10)22(20,21)17-13(15(18)19)9-11-3-2-8-16-14(11)17/h2-9,18-19H,1H3 |
| InChI Key | BQDGUWDAEPULPK-UHFFFAOYSA-N |
| MDL Number | MFCD28134595 |
| Molecular Formula | C14H13BN2O4S |
| Molecular Weight | 316.1400 |
| SMILES | O=S(N1C(B(O)O)=CC2=CC=CN=C21)(C3=CC=C(C)C=C3)=O |
| Synonyms | (1-Tosyl-1H-pyrrolo[2,3-b]pyridin-2-yl)boronic acid,
2096334-98-2,
AK162954,
KS-00000SNP,
AKOS024463963,
ZINC169748295,
DS-3233,
KS-000024R6,
ST24033523,
[1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]boronic acid,
N/A,
|
| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 316.068908g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.1g/mol |
| Monoisotopic Mass | 316.068908g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 101Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number