| CAS Number | 1143534-78-4 |
| Catalog Number | AG00HCV8(AGN-PC-0WB2QH) |
| Chemical Name | 5-Bromo-4-chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine |
| IUPAC Name | 5-bromo-4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine |
| InChI | InChI=1S/C13H9BrClN3O2S/c1-8-2-4-9(5-3-8)21(19,20)18-6-10(14)11-12(15)16-7-17-13(11)18/h2-7H,1H3 |
| InChI Key | HUYFCWFTAOFDQD-UHFFFAOYSA-N |
| MDL Number | MFCD20441317 |
| Molecular Formula | C13H9BrClN3O2S |
| Molecular Weight | 386.6515 |
| SMILES | [Br]C=2(C1(=C(Cl)N=CN=C1N(C=2)S(=O)(=O)C3(=CC=C(C)C=C3))) |
| Synonyms | 1143534-78-4,
5-bromo-4-chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine,
5-bromo-4-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine,
SCHEMBL391944,
HUYFCWFTAOFDQD-UHFFFAOYSA-N,
KS-00002BB7,
ZINC95836505,
AKOS025393555,
SS-4672,
OR310345,
5-Bromo-4-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine,
|
| Complexity | 478 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 384.929g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 386.648g/mol |
| Monoisotopic Mass | 384.929g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number