| CAS Number | 929975-55-3 |
| Catalog Number | AG019KH3 |
| Chemical Name | 1,3,4-Trimethyl-1h-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate |
| IUPAC Name | (1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl) 4-methylbenzenesulfonate |
| InChI | InChI=1S/C16H17N3O3S/c1-10-5-7-13(8-6-10)23(20,21)22-14-9-11(2)15-12(3)18-19(4)16(15)17-14/h5-9H,1-4H3 |
| InChI Key | MYXZTRSNEKWPPA-UHFFFAOYSA-N |
| MDL Number | MFCD09040454 |
| Molecular Formula | C16H17N3O3S |
| Molecular Weight | 331.3895 |
| SMILES | CC1C2=C(N=C(C=C2C)OS(C2=CC=C(C)C=C2)(=O)=O)N(C)N=1 |
| Synonyms | 1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate,
929975-55-3,
1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate,
AC1Q409E,
CTK6B9282,
ZINC8728678,
AKOS030648545,
MCULE-6254849277,
NE17410,
EN300-26921,
|
| Complexity | 513 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.39g/mol |
| Monoisotopic Mass | 331.099g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 82.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number